(3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide

C24H48N12O4 — CID 59074650

IUPAC(3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide
SMILESCCC(=O)N[C@@H](CCCN=C(N)N)CC(=O)N[C@@H](CCCN=C(N)N)CC(=O)N[C@H](CC=O)CCCN=C(N)N
InChIInChI=1S/C24H48N12O4/c1-2-19(38)35-17(7-4-11-32-23(27)28)14-21(40)36-18(8-5-12-33-24(29)30)15-20(39)34-16(9-13-37)6-3-10-31-22(25)26/h13,16-18H,2-12,14-15H2,1H3,(H,34,39)(H,35,38)(H,36,40)(H4,25,26,31)(H4,27,28,32)(H4,29,30,33)/t16-,17-,18-/m0/s1
InChIKeyFASJNTKCHXQPSA-BZSNNMDCSA-N
MW568.73 g/mol
LogP-2.62
Rot. Bonds22

About (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide

(3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide (PubChem CID 59074650) has the molecular formula C24H48N12O4 and a molecular weight of 568.73 g/mol. Its IUPAC name is (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide.

Molecular Properties

Compound Name(3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide
PubChem CID59074650
Molecular FormulaC24H48N12O4
Molecular Weight568.73 g/mol
Exact Mass568.39
IUPAC Name(3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide
SMILESCCC(=O)N[C@@H](CCCN=C(N)N)CC(=O)N[C@@H](CCCN=C(N)N)CC(=O)N[C@H](CC=O)CCCN=C(N)N
InChIInChI=1S/C24H48N12O4/c1-2-19(38)35-17(7-4-11-32-23(27)28)14-21(40)36-18(8-5-12-33-24(29)30)15-20(39)34-16(9-13-37)6-3-10-31-22(25)26/h13,16-18H,2-12,14-15H2,1H3,(H,34,39)(H,35,38)(H,36,40)(H4,25,26,31)(H4,27,28,32)(H4,29,30,33)/t16-,17-,18-/m0/s1
InChIKeyFASJNTKCHXQPSA-BZSNNMDCSA-N
XLogP-2.62
TPSA297.57 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 5-2.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

3-[[3-acetamido-6-(diaminomethylideneamino)hexanoyl]amino]-N-[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-[[6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]hexanediamide
CID 20810087
6-(diaminomethylideneamino)-N-[6-(diaminomethylideneamino)-1-oxohexan-3-yl]-3-[[4-methyl-3-[3-(methylamino)propanoylamino]pentanoyl]amino]hexanamide
CID 20810110
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872
2-[(4R)-4-(methylamino)hexyl]guanidine
CID 134462565
N-[1-amino-3-(4-hydroxyphenyl)propan-2-yl]-6-(diaminomethylideneamino)-3-hydrazinylhexanamide
CID 123453956
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide
CID 139764090
2-[3-(2-oxoethyl)hexyl]guanidine
CID 143358791
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,2-dimethylpropanamide
CID 89004311
ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
CID 141184905

Frequently Asked Questions

What is the IUPAC name of (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide?
The IUPAC name of (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide (CID 59074650) is (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide.
What is the SMILES notation for (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide?
The canonical SMILES for (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide is CCC(=O)N[C@@H](CCCN=C(N)N)CC(=O)N[C@@H](CCCN=C(N)N)CC(=O)N[C@H](CC=O)CCCN=C(N)N.
What is the InChIKey of (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide?
The InChIKey is FASJNTKCHXQPSA-BZSNNMDCSA-N. The full InChI is InChI=1S/C24H48N12O4/c1-2-19(38)35-17(7-4-11-32-23(27)28)14-21(40)36-18(8-5-12-33-24(29)30)15-20(39)34-16(9-13-37)6-3-10-31-22(25)26/h13,16-18H,2-12,14-15H2,1H3,(H,34,39)(H,35,38)(H,36,40)(H4,25,26,31)(H4,27,28,32)(H4,29,30,33)/t16-,17-,18-/m0/s1.
What are the key properties of (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide?
(3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide has a molecular weight of 568.73 g/mol, XLogP of -2.62, 22 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide is sourced from PubChem (CID 59074650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).