tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C34H56N4O9S — CID 59066999

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59066999) has the molecular formula C34H56N4O9S and a molecular weight of 696.91 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59066999
• Molecular Formula: C34H56N4O9S
• Molecular Weight: 696.91 g/mol
• Exact Mass: 696.38
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
• InChI: InChI=1S/C34H56N4O9S/c1-19(2)16-25(26(39)17-21(5)30(41)37-29-23-13-11-10-12-22(23)18-27(29)40)36-31(42)24(14-15-48(9,45)46)35-32(43)28(20(3)4)38-33(44)47-34(6,7)8/h10-13,19-21,24-29,39-40H,14-18H2,1-9H3,(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t21-,24+,25+,26+,27+,28+,29-/m1/s1
• InChIKey: AIJKBYHKXNACBC-JPSQBLPNSA-N
• XLogP: 2.15
• TPSA: 200.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.91
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59066999) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AIJKBYHKXNACBC-JPSQBLPNSA-N. The full InChI is InChI=1S/C34H56N4O9S/c1-19(2)16-25(26(39)17-21(5)30(41)37-29-23-13-11-10-12-22(23)18-27(29)40)36-31(42)24(14-15-48(9,45)46)35-32(43)28(20(3)4)38-33(44)47-34(6,7)8/h10-13,19-21,24-29,39-40H,14-18H2,1-9H3,(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t21-,24+,25+,26+,27+,28+,29-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 696.91 g/mol, XLogP of 2.15, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-8-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59066999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).