[4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C47H55N9O11S — CID 122577509

IUPAC[4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)n2cc([C@@H](NC(=O)OCc3ccccc3)C(C)C)nn2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C47H55N9O11S/c1-28(2)40(51-45(58)64-26-32-12-9-8-10-13-32)38-25-55(54-52-38)39(43(57)50-34-17-15-33(16-18-34)27-65-46(59)66-36-21-19-35(20-22-36)56(60)61)14-11-23-49-44(48)53-68(62,63)42-30(4)29(3)41-37(31(42)5)24-47(6,7)67-41/h8-10,12-13,15-22,25,28,39-40H,11,14,23-24,26-27H2,1-7H3,(H,50,57)(H,51,58)(H3,48,49,53)/t39-,40-/m0/s1
InChIKeyLTDBARDLOZHAIY-ZAQUEYBZSA-N
MW954.08 g/mol
LogP7.42
Rot. Bonds18

About [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 122577509) has the molecular formula C47H55N9O11S and a molecular weight of 954.08 g/mol. Its IUPAC name is [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID122577509
Molecular FormulaC47H55N9O11S
Molecular Weight954.08 g/mol
Exact Mass953.37
IUPAC Name[4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)n2cc([C@@H](NC(=O)OCc3ccccc3)C(C)C)nn2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C47H55N9O11S/c1-28(2)40(51-45(58)64-26-32-12-9-8-10-13-32)38-25-55(54-52-38)39(43(57)50-34-17-15-33(16-18-34)27-65-46(59)66-36-21-19-35(20-22-36)56(60)61)14-11-23-49-44(48)53-68(62,63)42-30(4)29(3)41-37(31(42)5)24-47(6,7)67-41/h8-10,12-13,15-22,25,28,39-40H,11,14,23-24,26-27H2,1-7H3,(H,50,57)(H,51,58)(H3,48,49,53)/t39-,40-/m0/s1
InChIKeyLTDBARDLOZHAIY-ZAQUEYBZSA-N
XLogP7.42
TPSA270.59 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.08
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 122577509) is [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)n2cc([C@@H](NC(=O)OCc3ccccc3)C(C)C)nn2)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is LTDBARDLOZHAIY-ZAQUEYBZSA-N. The full InChI is InChI=1S/C47H55N9O11S/c1-28(2)40(51-45(58)64-26-32-12-9-8-10-13-32)38-25-55(54-52-38)39(43(57)50-34-17-15-33(16-18-34)27-65-46(59)66-36-21-19-35(20-22-36)56(60)61)14-11-23-49-44(48)53-68(62,63)42-30(4)29(3)41-37(31(42)5)24-47(6,7)67-41/h8-10,12-13,15-22,25,28,39-40H,11,14,23-24,26-27H2,1-7H3,(H,50,57)(H,51,58)(H3,48,49,53)/t39-,40-/m0/s1.
What are the key properties of [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 954.08 g/mol, XLogP of 7.42, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 122577509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).