[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate

C39H60N6O6S — CID 14653671

About [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate

[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate (PubChem CID 14653671) has the molecular formula C39H60N6O6S and a molecular weight of 741.01 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate
• PubChem CID: 14653671
• Molecular Formula: C39H60N6O6S
• Molecular Weight: 741.01 g/mol
• Exact Mass: 740.43
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate
• SMILES: CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)OC(=O)N(C)CCC(=O)N1CCSCC1
• InChI: InChI=1S/C39H60N6O6S/c1-28(2)15-16-34(46)32(23-29-11-7-5-8-12-29)42-37(48)33(25-31-26-40-27-41-31)44(4)38(49)35(24-30-13-9-6-10-14-30)51-39(50)43(3)18-17-36(47)45-19-21-52-22-20-45/h6,9-10,13-14,26-29,32-35,46H,5,7-8,11-12,15-25H2,1-4H3,(H,40,41)(H,42,48)/t32-,33-,34-,35-/m0/s1
• InChIKey: RINFPHHSUYKGRP-BBACVFHCSA-N
• XLogP: 4.68
• TPSA: 148.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.01
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate (CID 14653671) is [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate is CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)OC(=O)N(C)CCC(=O)N1CCSCC1.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate?

The InChIKey is RINFPHHSUYKGRP-BBACVFHCSA-N. The full InChI is InChI=1S/C39H60N6O6S/c1-28(2)15-16-34(46)32(23-29-11-7-5-8-12-29)42-37(48)33(25-31-26-40-27-41-31)44(4)38(49)35(24-30-13-9-6-10-14-30)51-39(50)43(3)18-17-36(47)45-19-21-52-22-20-45/h6,9-10,13-14,26-29,32-35,46H,5,7-8,11-12,15-25H2,1-4H3,(H,40,41)(H,42,48)/t32-,33-,34-,35-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate?

[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate has a molecular weight of 741.01 g/mol, XLogP of 4.68, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 14653671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).