methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C58H94N10O12 — CID 123617437

About methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 123617437) has the molecular formula C58H94N10O12 and a molecular weight of 1123.45 g/mol. Its IUPAC name is methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 123617437
• Molecular Formula: C58H94N10O12
• Molecular Weight: 1123.45 g/mol
• Exact Mass: 1122.71
• IUPAC Name: methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)C(C(CCN1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C58H94N10O12/c1-14-38(4)50(46(77-11)29-33-68-31-19-23-45(68)51(78-12)39(5)52(71)65-44(55(74)79-13)34-41-20-16-15-17-21-41)67(10)48(70)36-61-54(73)49(37(2)3)66(9)32-28-40-24-26-42(27-25-40)63-53(72)43(22-18-30-60-56(59)75)64-47(69)35-62-57(76)80-58(6,7)8/h15-17,20-21,24-27,37-39,43-46,49-51H,14,18-19,22-23,28-36H2,1-13H3,(H,61,73)(H,62,76)(H,63,72)(H,64,69)(H,65,71)(H3,59,60,75)
• InChIKey: ABIGBZSKZSPDEP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 281.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.45
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 123617437) is methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CCC(C)C(C(CCN1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is ABIGBZSKZSPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H94N10O12/c1-14-38(4)50(46(77-11)29-33-68-31-19-23-45(68)51(78-12)39(5)52(71)65-44(55(74)79-13)34-41-20-16-15-17-21-41)67(10)48(70)36-61-54(73)49(37(2)3)66(9)32-28-40-24-26-42(27-25-40)63-53(72)43(22-18-30-60-56(59)75)64-47(69)35-62-57(76)80-58(6,7)8/h15-17,20-21,24-27,37-39,43-46,49-51H,14,18-19,22-23,28-36H2,1-13H3,(H,61,73)(H,62,76)(H,63,72)(H,64,69)(H,65,71)(H3,59,60,75).

What are the key properties of methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1123.45 g/mol, XLogP of 3.99, 33 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[1-[4-[[2-[[2-[2-[4-[[5-(carbamoylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 123617437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).