(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide

C59H83N15O8S2 — CID 11136986

IUPAC(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide
SMILESCc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(C)cc2C)NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C59H83N15O8S2/c1-36-28-38(3)52(39(4)29-36)83(79,80)73-58(62)67-25-13-20-50(71-54(75)46(60)32-42-34-69-48-18-9-7-16-44(42)48)56(77)65-24-12-11-22-64-23-15-27-66-57(78)51(72-55(76)47(61)33-43-35-70-49-19-10-8-17-45(43)49)21-14-26-68-59(63)74-84(81,82)53-40(5)30-37(2)31-41(53)6/h7-10,16-19,28-31,34-35,46-47,50-51,64,69-70H,11-15,20-27,32-33,60-61H2,1-6H3,(H,65,77)(H,66,78)(H,71,75)(H,72,76)(H3,62,67,73)(H3,63,68,74)/t46-,47-,50-,51-/m1/s1
InChIKeyRFKDZUBITTXVFE-YXAKJTQQSA-N
MW1194.54 g/mol
LogP3.05
Rot. Bonds31

About (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide

(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide (PubChem CID 11136986) has the molecular formula C59H83N15O8S2 and a molecular weight of 1194.54 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide
PubChem CID11136986
Molecular FormulaC59H83N15O8S2
Molecular Weight1194.54 g/mol
Exact Mass1193.60
IUPAC Name(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide
SMILESCc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(C)cc2C)NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C59H83N15O8S2/c1-36-28-38(3)52(39(4)29-36)83(79,80)73-58(62)67-25-13-20-50(71-54(75)46(60)32-42-34-69-48-18-9-7-16-44(42)48)56(77)65-24-12-11-22-64-23-15-27-66-57(78)51(72-55(76)47(61)33-43-35-70-49-19-10-8-17-45(43)49)21-14-26-68-59(63)74-84(81,82)53-40(5)30-37(2)31-41(53)6/h7-10,16-19,28-31,34-35,46-47,50-51,64,69-70H,11-15,20-27,32-33,60-61H2,1-6H3,(H,65,77)(H,66,78)(H,71,75)(H,72,76)(H3,62,67,73)(H3,63,68,74)/t46-,47-,50-,51-/m1/s1
InChIKeyRFKDZUBITTXVFE-YXAKJTQQSA-N
XLogP3.05
TPSA381.15 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.54
LogP ≤ 53.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

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 (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 11083530
(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[4-[3-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanamide
CID 11829183
(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-N-[4-[3-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanoyl]amino]propylamino]butyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]pentanamide
CID 11768403
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18224579
(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane
CID 142305034
methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 21112009
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19942470
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19942801
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 19948057
N-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]octanamide
CID 102114106
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 22650910

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide?
The IUPAC name of (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide (CID 11136986) is (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide is Cc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)C(=O)NCCCCNCCCNC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)cc(C)cc2C)NC(=O)[C@H](N)Cc2c[nH]c3ccccc23)c(C)c1.
What is the InChIKey of (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide?
The InChIKey is RFKDZUBITTXVFE-YXAKJTQQSA-N. The full InChI is InChI=1S/C59H83N15O8S2/c1-36-28-38(3)52(39(4)29-36)83(79,80)73-58(62)67-25-13-20-50(71-54(75)46(60)32-42-34-69-48-18-9-7-16-44(42)48)56(77)65-24-12-11-22-64-23-15-27-66-57(78)51(72-55(76)47(61)33-43-35-70-49-19-10-8-17-45(43)49)21-14-26-68-59(63)74-84(81,82)53-40(5)30-37(2)31-41(53)6/h7-10,16-19,28-31,34-35,46-47,50-51,64,69-70H,11-15,20-27,32-33,60-61H2,1-6H3,(H,65,77)(H,66,78)(H,71,75)(H,72,76)(H3,62,67,73)(H3,63,68,74)/t46-,47-,50-,51-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide?
(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide has a molecular weight of 1194.54 g/mol, XLogP of 3.05, 31 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanamide is sourced from PubChem (CID 11136986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).