tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate

C35H63N7O7 — CID 118724888

About tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate (PubChem CID 118724888) has the molecular formula C35H63N7O7 and a molecular weight of 693.93 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate
• PubChem CID: 118724888
• Molecular Formula: C35H63N7O7
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.48
• IUPAC Name: tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate
• SMILES: Cc1ccn(C[C@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
• InChI: InChI=1S/C35H63N7O7/c1-20(2)15-26(28(43)16-23(7)30(44)40-29(22(5)6)33(47)36-17-21(3)4)38-32(46)27(18-37-34(48)49-35(10,11)12)39-31(45)24(8)19-42-14-13-25(9)41-42/h13-14,20-24,26-29,43H,15-19H2,1-12H3,(H,36,47)(H,37,48)(H,38,46)(H,39,45)(H,40,44)/t23-,24+,26+,27+,28+,29+/m1/s1
• InChIKey: DKVHWAYOCMLPGZ-BSWWUHMMSA-N
• XLogP: 2.67
• TPSA: 192.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate (CID 118724888) is tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate is Cc1ccn(C[C@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1.

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

The InChIKey is DKVHWAYOCMLPGZ-BSWWUHMMSA-N. The full InChI is InChI=1S/C35H63N7O7/c1-20(2)15-26(28(43)16-23(7)30(44)40-29(22(5)6)33(47)36-17-21(3)4)38-32(46)27(18-37-34(48)49-35(10,11)12)39-31(45)24(8)19-42-14-13-25(9)41-42/h13-14,20-24,26-29,43H,15-19H2,1-12H3,(H,36,47)(H,37,48)(H,38,46)(H,39,45)(H,40,44)/t23-,24+,26+,27+,28+,29+/m1/s1.

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

tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate has a molecular weight of 693.93 g/mol, XLogP of 2.67, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(3-methylpyrazol-1-yl)propanoyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 118724888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).