4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid

C49H80N6O10 — CID 89428119

About 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid

4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid (PubChem CID 89428119) has the molecular formula C49H80N6O10 and a molecular weight of 913.21 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
• PubChem CID: 89428119
• Molecular Formula: C49H80N6O10
• Molecular Weight: 913.21 g/mol
• Exact Mass: 912.59
• IUPAC Name: 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
• 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@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C
• InChI: InChI=1S/C49H80N6O10/c1-15-31(6)43(54(12)42(30(4)5)47(61)52-46(60)41(29(2)3)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/h16-17,20-21,28-32,36-38,41-44,50H,15,18-19,22-27H2,1-14H3,(H,51,59)(H,57,58)(H,52,60,61)/t31-,32+,36-,37-,38+,41-,42-,43-,44+/m0/s1
• InChIKey: UDEUPIBCTBBIOH-HVJPNTRESA-N
• XLogP: 5.42
• TPSA: 199.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.21
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The IUPAC name of 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid (CID 89428119) is 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid 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@H](C(=O)NC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C.

What is the InChIKey of 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The InChIKey is UDEUPIBCTBBIOH-HVJPNTRESA-N. The full InChI is InChI=1S/C49H80N6O10/c1-15-31(6)43(54(12)42(30(4)5)47(61)52-46(60)41(29(2)3)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/h16-17,20-21,28-32,36-38,41-44,50H,15,18-19,22-27H2,1-14H3,(H,51,59)(H,57,58)(H,52,60,61)/t31-,32+,36-,37-,38+,41-,42-,43-,44+/m0/s1.

What are the key properties of 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid has a molecular weight of 913.21 g/mol, XLogP of 5.42, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid is sourced from PubChem (CID 89428119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).