[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C49H60ClFN8O7 — CID 88506870

About [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 88506870) has the molecular formula C49H60ClFN8O7 and a molecular weight of 927.52 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• PubChem CID: 88506870
• Molecular Formula: C49H60ClFN8O7
• Molecular Weight: 927.52 g/mol
• Exact Mass: 926.43
• IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
• SMILES: CC(C)[C@@H](CCNC(=O)CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)O
• InChI: InChI=1S/C49H60ClFN8O7/c1-30(2)33(19-20-53-44(61)28-59-42-18-17-34(50)24-37(42)46(54-27-45(59)62)36-15-9-10-16-38(36)51)23-43(60)39(21-31-11-5-3-6-12-31)56-48(64)41(25-35-26-52-29-55-35)57-47(63)40(58-49(65)66)22-32-13-7-4-8-14-32/h4,7-10,13-18,24,26,29-31,33,39-41,43,58,60H,3,5-6,11-12,19-23,25,27-28H2,1-2H3,(H,52,55)(H,53,61)(H,56,64)(H,57,63)(H,65,66)/t33-,39-,40-,41-,43-/m0/s1
• InChIKey: UNZVQVSHDJRSML-SIWJCPGESA-N
• XLogP: 5.98
• TPSA: 218.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 88506870) is [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is CC(C)[C@@H](CCNC(=O)CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)O.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

The InChIKey is UNZVQVSHDJRSML-SIWJCPGESA-N. The full InChI is InChI=1S/C49H60ClFN8O7/c1-30(2)33(19-20-53-44(61)28-59-42-18-17-34(50)24-37(42)46(54-27-45(59)62)36-15-9-10-16-38(36)51)23-43(60)39(21-31-11-5-3-6-12-31)56-48(64)41(25-35-26-52-29-55-35)57-47(63)40(58-49(65)66)22-32-13-7-4-8-14-32/h4,7-10,13-18,24,26,29-31,33,39-41,43,58,60H,3,5-6,11-12,19-23,25,27-28H2,1-2H3,(H,52,55)(H,53,61)(H,56,64)(H,57,63)(H,65,66)/t33-,39-,40-,41-,43-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?

[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 927.52 g/mol, XLogP of 5.98, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[(2S,3S,5S)-5-[2-[[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetyl]amino]ethyl]-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 88506870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).