methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate

C41H66N10O12 — CID 177033774

About methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate

methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate (PubChem CID 177033774) has the molecular formula C41H66N10O12 and a molecular weight of 891.04 g/mol. Its IUPAC name is methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate.

Molecular Properties

• Compound Name: methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate
• PubChem CID: 177033774
• Molecular Formula: C41H66N10O12
• Molecular Weight: 891.04 g/mol
• Exact Mass: 890.49
• IUPAC Name: methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate
• SMILES: [H]/N=C(\N)CCCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(C)N)C(=O)NCC(=O)CC(CCC(=O)ONC)CC(=O)N1CC(O)CC1C(=O)CC(=O)N1CCCC1C(=O)CC
• InChI: InChI=1S/C41H66N10O12/c1-4-32(54)29-10-7-15-49(29)36(57)20-33(55)31-19-27(53)23-51(31)35(56)18-25(13-14-38(59)63-45-3)17-26(52)21-46-40(61)28(9-5-6-12-34(43)44)48-41(62)30-11-8-16-50(30)37(58)22-47-39(60)24(2)42/h24-25,27-31,45,53H,4-23,42H2,1-3H3,(H3,43,44)(H,46,61)(H,47,60)(H,48,62)
• InChIKey: IBPDDYIDHZTLOL-UHFFFAOYSA-N
• XLogP: -2.15
• TPSA: 333.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.04
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate?

The IUPAC name of methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate (CID 177033774) is methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate.

What is the SMILES notation for methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate?

The canonical SMILES for methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate is [H]/N=C(\N)CCCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(C)N)C(=O)NCC(=O)CC(CCC(=O)ONC)CC(=O)N1CC(O)CC1C(=O)CC(=O)N1CCCC1C(=O)CC.

What is the InChIKey of methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate?

The InChIKey is IBPDDYIDHZTLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N10O12/c1-4-32(54)29-10-7-15-49(29)36(57)20-33(55)31-19-27(53)23-51(31)35(56)18-25(13-14-38(59)63-45-3)17-26(52)21-46-40(61)28(9-5-6-12-34(43)44)48-41(62)30-11-8-16-50(30)37(58)22-47-39(60)24(2)42/h24-25,27-31,45,53H,4-23,42H2,1-3H3,(H3,43,44)(H,46,61)(H,47,60)(H,48,62).

What are the key properties of methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate?

methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate has a molecular weight of 891.04 g/mol, XLogP of -2.15, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methylamino 7-[[7-amino-2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-7-iminoheptanoyl]amino]-4-[2-[4-hydroxy-2-[3-oxo-3-(2-propanoylpyrrolidin-1-yl)propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-oxoheptanoate is sourced from PubChem (CID 177033774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).