tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C28H43N5O5S — CID 131713792

About tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 131713792) has the molecular formula C28H43N5O5S and a molecular weight of 561.75 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 131713792
• Molecular Formula: C28H43N5O5S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.30
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C28H43N5O5S/c1-17(2)14-23(25(35)31-21(24(29)34)12-13-39-7)33(6)26(36)22(32-27(37)38-28(3,4)5)15-18-16-30-20-11-9-8-10-19(18)20/h8-11,16-17,21-23,30H,12-15H2,1-7H3,(H2,29,34)(H,31,35)(H,32,37)/t21-,22+,23-/m0/s1
• InChIKey: SAVAKPYBSUUKCB-ZRBLBEILSA-N
• XLogP: 3.20
• TPSA: 146.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 131713792) is tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CSCC[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is SAVAKPYBSUUKCB-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H43N5O5S/c1-17(2)14-23(25(35)31-21(24(29)34)12-13-39-7)33(6)26(36)22(32-27(37)38-28(3,4)5)15-18-16-30-20-11-9-8-10-19(18)20/h8-11,16-17,21-23,30H,12-15H2,1-7H3,(H2,29,34)(H,31,35)(H,32,37)/t21-,22+,23-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 561.75 g/mol, XLogP of 3.20, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 131713792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).