N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide

C51H75N9O10 — CID 129303851

About N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide

N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide (PubChem CID 129303851) has the molecular formula C51H75N9O10 and a molecular weight of 974.21 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide
• PubChem CID: 129303851
• Molecular Formula: C51H75N9O10
• Molecular Weight: 974.21 g/mol
• Exact Mass: 973.56
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide
• SMILES: COC1=C(OC)C(=O)C(CCCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c(C)cc(O)cc2C)C(=O)NC(CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)=C(C)C1=O
• InChI: InChI=1S/C51H75N9O10/c1-31-27-35(61)28-32(2)37(31)30-41(50(68)58-39(22-16-17-25-52)49(67)59-40(47(53)65)29-34-19-12-11-13-20-34)60-48(66)38(23-18-26-56-51(54)55)57-42(62)24-15-10-8-6-7-9-14-21-36-33(3)43(63)45(69-4)46(70-5)44(36)64/h11-13,19-20,27-28,38-41,61H,6-10,14-18,21-26,29-30,52H2,1-5H3,(H2,53,65)(H,57,62)(H,58,68)(H,59,67)(H,60,66)(H4,54,55,56)/t38-,39?,40+,41+/m1/s1
• InChIKey: UVPZWKPKSRAENR-SAJOFHDHSA-N
• XLogP: 2.88
• TPSA: 322.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.21
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide (CID 129303851) is N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide is COC1=C(OC)C(=O)C(CCCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c(C)cc(O)cc2C)C(=O)NC(CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)=C(C)C1=O.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide?

The InChIKey is UVPZWKPKSRAENR-SAJOFHDHSA-N. The full InChI is InChI=1S/C51H75N9O10/c1-31-27-35(61)28-32(2)37(31)30-41(50(68)58-39(22-16-17-25-52)49(67)59-40(47(53)65)29-34-19-12-11-13-20-34)60-48(66)38(23-18-26-56-51(54)55)57-42(62)24-15-10-8-6-7-9-14-21-36-33(3)43(63)45(69-4)46(70-5)44(36)64/h11-13,19-20,27-28,38-41,61H,6-10,14-18,21-26,29-30,52H2,1-5H3,(H2,53,65)(H,57,62)(H,58,68)(H,59,67)(H,60,66)(H4,54,55,56)/t38-,39?,40+,41+/m1/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide?

N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide has a molecular weight of 974.21 g/mol, XLogP of 2.88, 32 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decanamide is sourced from PubChem (CID 129303851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).