methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H43N3O8S — CID 5279201

IUPACmethyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C
InChIInChI=1S/C30H43N3O8S/c1-30(2,3)27(32-29(36)40-5)28(35)31-25(19-21-11-7-6-8-12-21)26(34)20-33(41-23-13-9-10-14-23)42(37,38)24-17-15-22(39-4)16-18-24/h6-8,11-12,15-18,23,25-27,34H,9-10,13-14,19-20H2,1-5H3,(H,31,35)(H,32,36)/t25-,26+,27+/m0/s1
InChIKeyVMXVHXSZACZJHA-OYUWMTPXSA-N
MW605.75 g/mol
LogP3.42
Rot. Bonds13

About methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 5279201) has the molecular formula C30H43N3O8S and a molecular weight of 605.75 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID5279201
Molecular FormulaC30H43N3O8S
Molecular Weight605.75 g/mol
Exact Mass605.28
IUPAC Namemethyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C
InChIInChI=1S/C30H43N3O8S/c1-30(2,3)27(32-29(36)40-5)28(35)31-25(19-21-11-7-6-8-12-21)26(34)20-33(41-23-13-9-10-14-23)42(37,38)24-17-15-22(39-4)16-18-24/h6-8,11-12,15-18,23,25-27,34H,9-10,13-14,19-20H2,1-5H3,(H,31,35)(H,32,36)/t25-,26+,27+/m0/s1
InChIKeyVMXVHXSZACZJHA-OYUWMTPXSA-N
XLogP3.42
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.75
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 5279201) is methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VMXVHXSZACZJHA-OYUWMTPXSA-N. The full InChI is InChI=1S/C30H43N3O8S/c1-30(2,3)27(32-29(36)40-5)28(35)31-25(19-21-11-7-6-8-12-21)26(34)20-33(41-23-13-9-10-14-23)42(37,38)24-17-15-22(39-4)16-18-24/h6-8,11-12,15-18,23,25-27,34H,9-10,13-14,19-20H2,1-5H3,(H,31,35)(H,32,36)/t25-,26+,27+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 605.75 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 5279201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).