2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide

C57H93N27O12 — CID 159828115

IUPAC2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide
SMILESCC(=O)[C@H](CCCCN)NC(=O)CN(C[C@H](CCCCN=C(N)N)NC(=O)CN(C[C@H](CCCCN=C(N)N)NC(=O)CN(C[C@H](CCCCN=C(N)N)NC(=O)CN)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C57H93N27O12/c1-34-24-84(57(96)78-50(34)93)33-48(92)82(26-37(12-5-9-19-69-53(63)64)72-43(87)28-81(47(91)32-80-22-16-41(60)75-56(80)95)25-36(71-42(86)23-59)11-4-8-18-68-52(61)62)29-44(88)73-38(13-6-10-20-70-54(65)66)27-83(30-45(89)74-40(35(2)85)14-3-7-17-58)46(90)31-79-21-15-39-49(79)76-55(67)77-51(39)94/h15-16,21-22,24,36-38,40H,3-14,17-20,23,25-33,58-59H2,1-2H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H2,60,75,95)(H4,61,62,68)(H4,63,64,69)(H4,65,66,70)(H,78,93,96)(H3,67,76,77,94)/t36-,37-,38-,40-/m0/s1
InChIKeyNNCLQZQSGSWUKJ-UNOODAFMSA-N
MW1348.55 g/mol
LogP-7.56
Rot. Bonds43

About 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide

2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide (PubChem CID 159828115) has the molecular formula C57H93N27O12 and a molecular weight of 1348.55 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide
PubChem CID159828115
Molecular FormulaC57H93N27O12
Molecular Weight1348.55 g/mol
Exact Mass1347.75
IUPAC Name2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide
SMILESCC(=O)[C@H](CCCCN)NC(=O)CN(C[C@H](CCCCN=C(N)N)NC(=O)CN(C[C@H](CCCCN=C(N)N)NC(=O)CN(C[C@H](CCCCN=C(N)N)NC(=O)CN)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C57H93N27O12/c1-34-24-84(57(96)78-50(34)93)33-48(92)82(26-37(12-5-9-19-69-53(63)64)72-43(87)28-81(47(91)32-80-22-16-41(60)75-56(80)95)25-36(71-42(86)23-59)11-4-8-18-68-52(61)62)29-44(88)73-38(13-6-10-20-70-54(65)66)27-83(30-45(89)74-40(35(2)85)14-3-7-17-58)46(90)31-79-21-15-39-49(79)76-55(67)77-51(39)94/h15-16,21-22,24,36-38,40H,3-14,17-20,23,25-33,58-59H2,1-2H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H2,60,75,95)(H4,61,62,68)(H4,63,64,69)(H4,65,66,70)(H,78,93,96)(H3,67,76,77,94)/t36-,37-,38-,40-/m0/s1
InChIKeyNNCLQZQSGSWUKJ-UNOODAFMSA-N
XLogP-7.56
TPSA632.11 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.55
LogP ≤ 5-7.56
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-aminoacetyl)amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]pent-4-ynoylamino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide
CID 44552349
(2R)-6-amino-2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-[(2-ethoxyacetyl)amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]amino]acetyl]amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]amino]acetyl]amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]amino]acetyl]amino]hexanamide
CID 154955511
2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]acetic acid
CID 171442582
5-(diaminomethylideneamino)-N-[2-[[2-[[5-(diaminomethylideneamino)-1-[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(2-oxopropyl)amino]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]-2-(methylamino)pentanamide
CID 59260636
CID 24901720
CID 24901720
N-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-2-(4-amino-2-oxopyrimidin-1-yl)-N-[2-[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(2-oxoethyl)amino]ethylamino]-2-oxoethyl]acetamide
CID 136734848
2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-aminoacetyl)amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]acetic acid
CID 52950076
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941832
[5-(methylamino)-6-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(2-oxopropyl)amino]hexyl]azanium
CID 162471982
6-amino-2-[[2-[[2-[[2-[(4-amino-2-oxopyrimidin-1-yl)-[2-[(4-amino-2-oxopyrimidin-1-yl)-[2-[[2-[[2-[2,6-diaminohexanoyl-(5-methyl-2,4-dioxopyrimidin-1-yl)amino]acetyl]-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]amino]acetyl]-(5-methyl-2,4-dioxopyrimidin-1-yl)amino]acetyl]amino]acetyl]amino]acetyl]-(5-methyl-2,4-dioxopyrimidin-1-yl)amino]acetyl]-(5-methyl-2,4-dioxopyrimidin-1-yl)amino]acetyl]amino]hexanoic acid
CID 177482398
N-[(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexyl]-N-(2-oxopropyl)-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)acetamide
CID 167121698
S-[3-[(3-amino-3-oxopropyl)amino]-3-oxopropyl] 2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethanethioate
CID 177396474

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide?
The IUPAC name of 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide (CID 159828115) is 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide.
What is the SMILES notation for 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide?
The canonical SMILES for 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide is CC(=O)[C@H](CCCCN)NC(=O)CN(C[C@H](CCCCN=C(N)N)NC(=O)CN(C[C@H](CCCCN=C(N)N)NC(=O)CN(C[C@H](CCCCN=C(N)N)NC(=O)CN)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1ccc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide?
The InChIKey is NNCLQZQSGSWUKJ-UNOODAFMSA-N. The full InChI is InChI=1S/C57H93N27O12/c1-34-24-84(57(96)78-50(34)93)33-48(92)82(26-37(12-5-9-19-69-53(63)64)72-43(87)28-81(47(91)32-80-22-16-41(60)75-56(80)95)25-36(71-42(86)23-59)11-4-8-18-68-52(61)62)29-44(88)73-38(13-6-10-20-70-54(65)66)27-83(30-45(89)74-40(35(2)85)14-3-7-17-58)46(90)31-79-21-15-39-49(79)76-55(67)77-51(39)94/h15-16,21-22,24,36-38,40H,3-14,17-20,23,25-33,58-59H2,1-2H3,(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H2,60,75,95)(H4,61,62,68)(H4,63,64,69)(H4,65,66,70)(H,78,93,96)(H3,67,76,77,94)/t36-,37-,38-,40-/m0/s1.
What are the key properties of 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide?
2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide has a molecular weight of 1348.55 g/mol, XLogP of -7.56, 43 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethyl]-[2-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-6-(diaminomethylideneamino)hexan-2-yl]acetamide is sourced from PubChem (CID 159828115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).