(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

C41H71N15O12 — CID 102085605

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 102085605) has the molecular formula C41H71N15O12 and a molecular weight of 966.11 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• PubChem CID: 102085605
• Molecular Formula: C41H71N15O12
• Molecular Weight: 966.11 g/mol
• Exact Mass: 965.54
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
• SMILES: COc1cc(CN(C(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C41H71N15O12/c1-21(2)14-25(42)34(59)52-27(11-9-13-49-41(46)47)37(62)53-26(10-8-12-48-40(44)45)36(61)51-23(5)39(64)55(19-24-16-31(67-6)32(68-7)17-29(24)56(65)66)30(20-57)38(63)54-28(15-22(3)4)35(60)50-18-33(43)58/h16-17,21-23,25-28,30,57H,8-15,18-20,42H2,1-7H3,(H2,43,58)(H,50,60)(H,51,61)(H,52,59)(H,53,62)(H,54,63)(H4,44,45,48)(H4,46,47,49)/t23-,25-,26-,27-,28-,30-/m0/s1
• InChIKey: BSALVBWNOWCDQT-VAZFOVGVSA-N
• XLogP: -3.61
• TPSA: 445.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.11
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide (CID 102085605) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is COc1cc(CN(C(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)c([N+](=O)[O-])cc1OC.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

The InChIKey is BSALVBWNOWCDQT-VAZFOVGVSA-N. The full InChI is InChI=1S/C41H71N15O12/c1-21(2)14-25(42)34(59)52-27(11-9-13-49-41(46)47)37(62)53-26(10-8-12-48-40(44)45)36(61)51-23(5)39(64)55(19-24-16-31(67-6)32(68-7)17-29(24)56(65)66)30(20-57)38(63)54-28(15-22(3)4)35(60)50-18-33(43)58/h16-17,21-23,25-28,30,57H,8-15,18-20,42H2,1-7H3,(H2,43,58)(H,50,60)(H,51,61)(H,52,59)(H,53,62)(H,54,63)(H4,44,45,48)(H4,46,47,49)/t23-,25-,26-,27-,28-,30-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide?

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 966.11 g/mol, XLogP of -3.61, 31 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 102085605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).