tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate

C40H61N7O7S — CID 14301580

About tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 14301580) has the molecular formula C40H61N7O7S and a molecular weight of 784.04 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 14301580
• Molecular Formula: C40H61N7O7S
• Molecular Weight: 784.04 g/mol
• Exact Mass: 783.44
• IUPAC Name: tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
• InChI: InChI=1S/C40H61N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-32,36,48H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,36-/m0/s1
• InChIKey: LBVJFOCCJXTDLM-PMKJXMQSSA-N
• XLogP: 4.16
• TPSA: 214.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.04
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate (CID 14301580) is tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N.

What is the InChIKey of tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is LBVJFOCCJXTDLM-PMKJXMQSSA-N. The full InChI is InChI=1S/C40H61N7O7S/c1-7-25(2)36(38(52)43-22-29-21-42-26(3)44-37(29)41)47-34(50)20-32(48)30(18-27-14-10-8-11-15-27)45-35(51)24-55-23-33(49)31(19-28-16-12-9-13-17-28)46-39(53)54-40(4,5)6/h9,12-13,16-17,21,25,27,30-32,36,48H,7-8,10-11,14-15,18-20,22-24H2,1-6H3,(H,43,52)(H,45,51)(H,46,53)(H,47,50)(H2,41,42,44)/t25-,30-,31-,32-,36-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 784.04 g/mol, XLogP of 4.16, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-[2-[[(2S,3S)-5-[[(2S,3S)-1-[(4-amino-2-methylpyrimidin-5-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-2-oxoethyl]sulfanyl-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 14301580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).