[(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid

C35H42N3O8PS — CID 57030547

IUPAC[(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(OP(=O)(O)OCc2ccccc2)cc1)C(=O)N[C@@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIInChI=1S/C35H42N3O8PS/c39-33(36-30-24-48-32-16-8-7-15-31(32)38(34(30)40)21-9-14-25-10-3-1-4-11-25)29(37-35(41)42)22-26-17-19-28(20-18-26)46-47(43,44)45-23-27-12-5-2-6-13-27/h2,5-8,12-13,15-20,25,29-30,37H,1,3-4,9-11,14,21-24H2,(H,36,39)(H,41,42)(H,43,44)/t29-,30+/m0/s1
InChIKeyFULKXNIKAHNINX-XZWHSSHBSA-N
MW695.78 g/mol
LogP6.55
Rot. Bonds14

About [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 57030547) has the molecular formula C35H42N3O8PS and a molecular weight of 695.78 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid
PubChem CID57030547
Molecular FormulaC35H42N3O8PS
Molecular Weight695.78 g/mol
Exact Mass695.24
IUPAC Name[(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(OP(=O)(O)OCc2ccccc2)cc1)C(=O)N[C@@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIInChI=1S/C35H42N3O8PS/c39-33(36-30-24-48-32-16-8-7-15-31(32)38(34(30)40)21-9-14-25-10-3-1-4-11-25)29(37-35(41)42)22-26-17-19-28(20-18-26)46-47(43,44)45-23-27-12-5-2-6-13-27/h2,5-8,12-13,15-20,25,29-30,37H,1,3-4,9-11,14,21-24H2,(H,36,39)(H,41,42)(H,43,44)/t29-,30+/m0/s1
InChIKeyFULKXNIKAHNINX-XZWHSSHBSA-N
XLogP6.55
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid (CID 57030547) is [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccc(OP(=O)(O)OCc2ccccc2)cc1)C(=O)N[C@@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O.
What is the InChIKey of [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is FULKXNIKAHNINX-XZWHSSHBSA-N. The full InChI is InChI=1S/C35H42N3O8PS/c39-33(36-30-24-48-32-16-8-7-15-31(32)38(34(30)40)21-9-14-25-10-3-1-4-11-25)29(37-35(41)42)22-26-17-19-28(20-18-26)46-47(43,44)45-23-27-12-5-2-6-13-27/h2,5-8,12-13,15-20,25,29-30,37H,1,3-4,9-11,14,21-24H2,(H,36,39)(H,41,42)(H,43,44)/t29-,30+/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 695.78 g/mol, XLogP of 6.55, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-5-(3-cyclohexylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-3-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 57030547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).