1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

C27H49N9O6 — CID 21053973

IUPAC1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)C(C)O
InChIInChI=1S/C27H49N9O6/c1-16(37)18(9-5-13-32-27(30)31)33-23(39)20-10-6-14-35(20)26(42)21-11-7-15-36(21)25(41)19(8-3-4-12-28)34-24(40)22(29)17(2)38/h17-22,38H,3-15,28-29H2,1-2H3,(H,33,39)(H,34,40)(H4,30,31,32)
InChIKeyRCJYEODSFWCESD-UHFFFAOYSA-N
MW595.75 g/mol
LogP-2.58
Rot. Bonds16

About 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 21053973) has the molecular formula C27H49N9O6 and a molecular weight of 595.75 g/mol. Its IUPAC name is 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID21053973
Molecular FormulaC27H49N9O6
Molecular Weight595.75 g/mol
Exact Mass595.38
IUPAC Name1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)C(C)O
InChIInChI=1S/C27H49N9O6/c1-16(37)18(9-5-13-32-27(30)31)33-23(39)20-10-6-14-35(20)26(42)21-11-7-15-36(21)25(41)19(8-3-4-12-28)34-24(40)22(29)17(2)38/h17-22,38H,3-15,28-29H2,1-2H3,(H,33,39)(H,34,40)(H4,30,31,32)
InChIKeyRCJYEODSFWCESD-UHFFFAOYSA-N
XLogP-2.58
TPSA252.56 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 5-2.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide
CID 140872323
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
CID 44584957
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-(3-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102475418
2-[[1-[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 12953180
(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 10306145
(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44584986
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 44585145
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 44584989
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 44584983
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19940737
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18750708
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 44584966

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 21053973) is 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(N)C(C)O.
What is the InChIKey of 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is RCJYEODSFWCESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N9O6/c1-16(37)18(9-5-13-32-27(30)31)33-23(39)20-10-6-14-35(20)26(42)21-11-7-15-36(21)25(41)19(8-3-4-12-28)34-24(40)22(29)17(2)38/h17-22,38H,3-15,28-29H2,1-2H3,(H,33,39)(H,34,40)(H4,30,31,32).
What are the key properties of 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?
1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 595.75 g/mol, XLogP of -2.58, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21053973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).