(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

C31H46N12O4 — CID 71735667

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](Cc2ccc(N=C(N)N)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)cc1
InChIInChI=1S/C31H46N12O4/c1-17(2)25(43-28(46)23(40-18(3)44)5-4-14-38-30(34)35)29(47)42-24(15-19-8-12-22(13-9-19)41-31(36)37)27(45)39-16-20-6-10-21(11-7-20)26(32)33/h6-13,17,23-25H,4-5,14-16H2,1-3H3,(H3,32,33)(H,39,45)(H,40,44)(H,42,47)(H,43,46)(H4,34,35,38)(H4,36,37,41)/t23-,24-,25-/m0/s1
InChIKeyJFDPYGNASDMELU-SDHOMARFSA-N
MW650.79 g/mol
LogP-1.08
Rot. Bonds17

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71735667) has the molecular formula C31H46N12O4 and a molecular weight of 650.79 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID71735667
Molecular FormulaC31H46N12O4
Molecular Weight650.79 g/mol
Exact Mass650.38
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](Cc2ccc(N=C(N)N)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)cc1
InChIInChI=1S/C31H46N12O4/c1-17(2)25(43-28(46)23(40-18(3)44)5-4-14-38-30(34)35)29(47)42-24(15-19-8-12-22(13-9-19)41-31(36)37)27(45)39-16-20-6-10-21(11-7-20)26(32)33/h6-13,17,23-25H,4-5,14-16H2,1-3H3,(H3,32,33)(H,39,45)(H,40,44)(H,42,47)(H,43,46)(H4,34,35,38)(H4,36,37,41)/t23-,24-,25-/m0/s1
InChIKeyJFDPYGNASDMELU-SDHOMARFSA-N
XLogP-1.08
TPSA295.07 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 5-1.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 71735667) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](Cc2ccc(N=C(N)N)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)cc1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is JFDPYGNASDMELU-SDHOMARFSA-N. The full InChI is InChI=1S/C31H46N12O4/c1-17(2)25(43-28(46)23(40-18(3)44)5-4-14-38-30(34)35)29(47)42-24(15-19-8-12-22(13-9-19)41-31(36)37)27(45)39-16-20-6-10-21(11-7-20)26(32)33/h6-13,17,23-25H,4-5,14-16H2,1-3H3,(H3,32,33)(H,39,45)(H,40,44)(H,42,47)(H,43,46)(H4,34,35,38)(H4,36,37,41)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 650.79 g/mol, XLogP of -1.08, 17 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71735667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).