(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide

C20H38N10O6 — CID 54136273

IUPAC(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide
SMILESNCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H38N10O6/c21-6-2-1-5-13(18(35)28-11(10-31)4-3-7-27-20(25)26)29-19(36)14(9-16(24)33)30-17(34)12(22)8-15(23)32/h10-14H,1-9,21-22H2,(H2,23,32)(H2,24,33)(H,28,35)(H,29,36)(H,30,34)(H4,25,26,27)/t11-,12-,13-,14-/m0/s1
InChIKeySHDVXODPKOJMND-XUXIUFHCSA-N
MW514.59 g/mol
LogP-5.10
Rot. Bonds19

About (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide

(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide (PubChem CID 54136273) has the molecular formula C20H38N10O6 and a molecular weight of 514.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide
PubChem CID54136273
Molecular FormulaC20H38N10O6
Molecular Weight514.59 g/mol
Exact Mass514.30
IUPAC Name(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide
SMILESNCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C20H38N10O6/c21-6-2-1-5-13(18(35)28-11(10-31)4-3-7-27-20(25)26)29-19(36)14(9-16(24)33)30-17(34)12(22)8-15(23)32/h10-14H,1-9,21-22H2,(H2,23,32)(H2,24,33)(H,28,35)(H,29,36)(H,30,34)(H4,25,26,27)/t11-,12-,13-,14-/m0/s1
InChIKeySHDVXODPKOJMND-XUXIUFHCSA-N
XLogP-5.10
TPSA306.99 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 5-5.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
CID 173087350
(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid
CID 145454021
2-amino-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 88888692
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 173062657
2-[[4-amino-2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18250935
4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18303127
4-amino-2-[[4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652518
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 22652897
2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18306703
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide
CID 173162221
4-amino-2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid
CID 18218989
2-[[5-amino-2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22656589

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide (CID 54136273) is (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide is NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide?
The InChIKey is SHDVXODPKOJMND-XUXIUFHCSA-N. The full InChI is InChI=1S/C20H38N10O6/c21-6-2-1-5-13(18(35)28-11(10-31)4-3-7-27-20(25)26)29-19(36)14(9-16(24)33)30-17(34)12(22)8-15(23)32/h10-14H,1-9,21-22H2,(H2,23,32)(H2,24,33)(H,28,35)(H,29,36)(H,30,34)(H4,25,26,27)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide?
(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide has a molecular weight of 514.59 g/mol, XLogP of -5.10, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]butanediamide is sourced from PubChem (CID 54136273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).