methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C62H102N10O13 — CID 157229529

About methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 157229529) has the molecular formula C62H102N10O13 and a molecular weight of 1195.55 g/mol. Its IUPAC name is methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 157229529
• Molecular Formula: C62H102N10O13
• Molecular Weight: 1195.55 g/mol
• Exact Mass: 1194.76
• IUPAC Name: methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C(C)C)N(C)C(=O)CCCCC(=O)[C@@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCN=[N+]=[N-])C(C)C)C(C)C
• InChI: InChI=1S/C62H102N10O13/c1-15-41(8)56(52(83-12)37-54(77)72-33-23-28-49(72)57(84-13)42(9)58(78)68-48(61(81)85-14)34-43-24-17-16-18-25-43)71(11)60(80)46(39(4)5)36-51(75)55(40(6)7)70(10)53(76)30-20-19-29-50(74)47(27-22-31-65-62(63)82)67-59(79)45(38(2)3)35-44(73)26-21-32-66-69-64/h16-18,24-25,38-42,45-49,52,55-57H,15,19-23,26-37H2,1-14H3,(H,67,79)(H,68,78)(H3,63,65,82)/t41?,42?,45?,46?,47-,48?,49?,52?,55?,56?,57?/m1/s1
• InChIKey: JUQVQLWNLUUJOW-YZTUXWMDSA-N
• XLogP: 6.91
• TPSA: 318.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.55
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 157229529) is methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C(C)C)N(C)C(=O)CCCCC(=O)[C@@H](CCCNC(N)=O)NC(=O)C(CC(=O)CCCN=[N+]=[N-])C(C)C)C(C)C.

What is the InChIKey of methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is JUQVQLWNLUUJOW-YZTUXWMDSA-N. The full InChI is InChI=1S/C62H102N10O13/c1-15-41(8)56(52(83-12)37-54(77)72-33-23-28-49(72)57(84-13)42(9)58(78)68-48(61(81)85-14)34-43-24-17-16-18-25-43)71(11)60(80)46(39(4)5)36-51(75)55(40(6)7)70(10)53(76)30-20-19-29-50(74)47(27-22-31-65-62(63)82)67-59(79)45(38(2)3)35-44(73)26-21-32-66-69-64/h16-18,24-25,38-42,45-49,52,55-57H,15,19-23,26-37H2,1-14H3,(H,67,79)(H,68,78)(H3,63,65,82)/t41?,42?,45?,46?,47-,48?,49?,52?,55?,56?,57?/m1/s1.

What are the key properties of methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1195.55 g/mol, XLogP of 6.91, 41 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[1-[4-[[5-[[(7R)-7-[(7-azido-4-oxo-2-propan-2-ylheptanoyl)amino]-10-(carbamoylamino)-6-oxodecanoyl]-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 157229529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).