(2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide

C30H41N7O7 — CID 175732229

About (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide

(2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide (PubChem CID 175732229) has the molecular formula C30H41N7O7 and a molecular weight of 611.70 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
• PubChem CID: 175732229
• Molecular Formula: C30H41N7O7
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.31
• IUPAC Name: (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
• InChI: InChI=1S/C30H41N7O7/c1-17(2)25(28(43)35-20(16-38)14-18-5-9-21(39)10-6-18)37-27(42)24(4-3-13-34-30(32)33)36-29(44)26(41)23(31)15-19-7-11-22(40)12-8-19/h5-12,16-17,20,23-25,39-40H,3-4,13-15,31H2,1-2H3,(H,35,43)(H,36,44)(H,37,42)(H4,32,33,34)/t20-,23-,24-,25-/m0/s1
• InChIKey: GHNAGCMTKSBDPN-VDVKDMFPSA-N
• XLogP: -0.86
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide (CID 175732229) is (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide is CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1.

What is the InChIKey of (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

The InChIKey is GHNAGCMTKSBDPN-VDVKDMFPSA-N. The full InChI is InChI=1S/C30H41N7O7/c1-17(2)25(28(43)35-20(16-38)14-18-5-9-21(39)10-6-18)37-27(42)24(4-3-13-34-30(32)33)36-29(44)26(41)23(31)15-19-7-11-22(40)12-8-19/h5-12,16-17,20,23-25,39-40H,3-4,13-15,31H2,1-2H3,(H,35,43)(H,36,44)(H,37,42)(H4,32,33,34)/t20-,23-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

(2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide has a molecular weight of 611.70 g/mol, XLogP of -0.86, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-3-amino-4-(4-hydroxyphenyl)-2-oxobutanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 175732229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).