tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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

C49H82N6O10 — CID 163537240

About tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 163537240) has the molecular formula C49H82N6O10 and a molecular weight of 915.23 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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: 163537240
• Molecular Formula: C49H82N6O10
• Molecular Weight: 915.23 g/mol
• Exact Mass: 914.61
• IUPAC Name: tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(O)O)C(C)C
• InChI: InChI=1S/C49H82N6O10/c1-15-31(6)43(54(12)47(61)41(29(2)3)52-46(60)42(30(4)5)53(11)24-19-23-40(57)58)38(63-13)27-39(56)55-25-18-22-37(55)44(64-14)32(7)45(59)51-36(48(62)65-49(8,9)10)26-33-28-50-35-21-17-16-20-34(33)35/h16-17,20-21,28-32,36-38,40-44,50,57-58H,15,18-19,22-27H2,1-14H3,(H,51,59)(H,52,60)/t31-,32+,36-,37-,38+,41-,42-,43-,44+/m0/s1
• InChIKey: DYAIYBDOTAOKBE-HVJPNTRESA-N
• XLogP: 4.65
• TPSA: 203.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.23
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 163537240) is tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(O)O)C(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 DYAIYBDOTAOKBE-HVJPNTRESA-N. The full InChI is InChI=1S/C49H82N6O10/c1-15-31(6)43(54(12)47(61)41(29(2)3)52-46(60)42(30(4)5)53(11)24-19-23-40(57)58)38(63-13)27-39(56)55-25-18-22-37(55)44(64-14)32(7)45(59)51-36(48(62)65-49(8,9)10)26-33-28-50-35-21-17-16-20-34(33)35/h16-17,20-21,28-32,36-38,40-44,50,57-58H,15,18-19,22-27H2,1-14H3,(H,51,59)(H,52,60)/t31-,32+,36-,37-,38+,41-,42-,43-,44+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 915.23 g/mol, XLogP of 4.65, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[4,4-dihydroxybutyl(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 163537240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).