tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate

C51H87N7O8 — CID 138691735

About tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate

tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 138691735) has the molecular formula C51H87N7O8 and a molecular weight of 926.30 g/mol. Its IUPAC name is tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 138691735
• Molecular Formula: C51H87N7O8
• Molecular Weight: 926.30 g/mol
• Exact Mass: 925.66
• IUPAC Name: tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCCN)C(C)C
• InChI: InChI=1S/C51H87N7O8/c1-15-34(6)45(57(12)49(62)43(32(2)3)55-48(61)44(33(4)5)56(11)27-21-17-16-20-26-52)41(64-13)30-42(59)58-28-22-25-40(58)46(65-14)35(7)47(60)54-39(50(63)66-51(8,9)10)29-36-31-53-38-24-19-18-23-37(36)38/h18-19,23-24,31-35,39-41,43-46,53H,15-17,20-22,25-30,52H2,1-14H3,(H,54,60)(H,55,61)/t34?,35?,39?,40-,41?,43?,44?,45?,46?/m0/s1
• InChIKey: IVJSDLRNHGHEPZ-RWXUMDOPSA-N
• XLogP: 6.07
• TPSA: 188.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.30
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 138691735) is tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCCN)C(C)C.

What is the InChIKey of tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is IVJSDLRNHGHEPZ-RWXUMDOPSA-N. The full InChI is InChI=1S/C51H87N7O8/c1-15-34(6)45(57(12)49(62)43(32(2)3)55-48(61)44(33(4)5)56(11)27-21-17-16-20-26-52)41(64-13)30-42(59)58-28-22-25-40(58)46(65-14)35(7)47(60)54-39(50(63)66-51(8,9)10)29-36-31-53-38-24-19-18-23-37(36)38/h18-19,23-24,31-35,39-41,43-46,53H,15-17,20-22,25-30,52H2,1-14H3,(H,54,60)(H,55,61)/t34?,35?,39?,40-,41?,43?,44?,45?,46?/m0/s1.

What are the key properties of tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate?

tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 926.30 g/mol, XLogP of 6.07, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[(2S)-1-[4-[[2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 138691735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).