2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

C38H74N22O9 — CID 88953812

IUPAC2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCN[C@@H](CO)C(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(C)=O
InChIInChI=1S/C38H74N22O9/c1-20(62)55-18-27(63)56-22(9-4-14-51-35(41)42)30(66)58-24(11-6-16-53-37(45)46)32(68)60-25(12-7-17-54-38(47)48)33(69)59-23(10-5-15-52-36(43)44)31(67)57-21(8-3-13-50-34(39)40)28(64)29(65)26(19-61)49-2/h21-26,49,61H,3-19H2,1-2H3,(H,55,62)(H,56,63)(H,57,67)(H,58,66)(H,59,69)(H,60,68)(H4,39,40,50)(H4,41,42,51)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)/t21-,22?,23-,24-,25?,26-/m0/s1
InChIKeyLBCIRRFQQJOCFZ-AZFLVISBSA-N
MW983.15 g/mol
LogP-9.47
Rot. Bonds36

About 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 88953812) has the molecular formula C38H74N22O9 and a molecular weight of 983.15 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
PubChem CID88953812
Molecular FormulaC38H74N22O9
Molecular Weight983.15 g/mol
Exact Mass982.60
IUPAC Name2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
SMILESCN[C@@H](CO)C(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(C)=O
InChIInChI=1S/C38H74N22O9/c1-20(62)55-18-27(63)56-22(9-4-14-51-35(41)42)30(66)58-24(11-6-16-53-37(45)46)32(68)60-25(12-7-17-54-38(47)48)33(69)59-23(10-5-15-52-36(43)44)31(67)57-21(8-3-13-50-34(39)40)28(64)29(65)26(19-61)49-2/h21-26,49,61H,3-19H2,1-2H3,(H,55,62)(H,56,63)(H,57,67)(H,58,66)(H,59,69)(H,60,68)(H4,39,40,50)(H4,41,42,51)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)/t21-,22?,23-,24-,25?,26-/m0/s1
InChIKeyLBCIRRFQQJOCFZ-AZFLVISBSA-N
XLogP-9.47
TPSA563.00 Ų
H-Bond Donors18
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.15
LogP ≤ 5-9.47
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide with MolForge

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Related Compounds

(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 88953814
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18235659
2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
CID 134188384
methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate
CID 126723432
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide;2-acetamido-5-(diaminomethylideneamino)-N-[(2R)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide;(2R)-2-acetamido-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 161428803
2-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid
CID 90824975
2-[2-[[2-[2-[2-[2-[[2-[2-(2-acetamidopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 58855683
3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 3611371
(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175724367
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 71359365
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 155357209
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(diaminomethylideneamino)-N-(2-oxopropyl)hexanamide
CID 154935462

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (CID 88953812) is 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is CN[C@@H](CO)C(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(C)=O.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?
The InChIKey is LBCIRRFQQJOCFZ-AZFLVISBSA-N. The full InChI is InChI=1S/C38H74N22O9/c1-20(62)55-18-27(63)56-22(9-4-14-51-35(41)42)30(66)58-24(11-6-16-53-37(45)46)32(68)60-25(12-7-17-54-38(47)48)33(69)59-23(10-5-15-52-36(43)44)31(67)57-21(8-3-13-50-34(39)40)28(64)29(65)26(19-61)49-2/h21-26,49,61H,3-19H2,1-2H3,(H,55,62)(H,56,63)(H,57,67)(H,58,66)(H,59,69)(H,60,68)(H4,39,40,50)(H4,41,42,51)(H4,43,44,52)(H4,45,46,53)(H4,47,48,54)/t21-,22?,23-,24-,25?,26-/m0/s1.
What are the key properties of 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?
2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 983.15 g/mol, XLogP of -9.47, 36 rotatable bonds, 18 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 88953812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).