[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid

C33H44N4O6S — CID 68716119

IUPAC[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid
SMILESCC(C)N([C@H](CO)CCC[C@H](C)NC(=O)[C@H](C(c1ccccc1)c1ccccc1)N(C)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H44N4O6S/c1-23(2)37(44(42,43)29-20-18-27(34)19-21-29)28(22-38)17-11-12-24(3)35-32(39)31(36(4)33(40)41)30(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,18-21,23-24,28,30-31,38H,11-12,17,22,34H2,1-4H3,(H,35,39)(H,40,41)/t24-,28-,31-/m0/s1
InChIKeyZJWZFCMSTSHARF-IBFLQGPHSA-N
MW624.80 g/mol
LogP4.51
Rot. Bonds15

About [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid (PubChem CID 68716119) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid
PubChem CID68716119
Molecular FormulaC33H44N4O6S
Molecular Weight624.80 g/mol
Exact Mass624.30
IUPAC Name[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid
SMILESCC(C)N([C@H](CO)CCC[C@H](C)NC(=O)[C@H](C(c1ccccc1)c1ccccc1)N(C)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H44N4O6S/c1-23(2)37(44(42,43)29-20-18-27(34)19-21-29)28(22-38)17-11-12-24(3)35-32(39)31(36(4)33(40)41)30(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,18-21,23-24,28,30-31,38H,11-12,17,22,34H2,1-4H3,(H,35,39)(H,40,41)/t24-,28-,31-/m0/s1
InChIKeyZJWZFCMSTSHARF-IBFLQGPHSA-N
XLogP4.51
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.80
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid (CID 68716119) is [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid is CC(C)N([C@H](CO)CCC[C@H](C)NC(=O)[C@H](C(c1ccccc1)c1ccccc1)N(C)C(=O)O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?
The InChIKey is ZJWZFCMSTSHARF-IBFLQGPHSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-23(2)37(44(42,43)29-20-18-27(34)19-21-29)28(22-38)17-11-12-24(3)35-32(39)31(36(4)33(40)41)30(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,18-21,23-24,28,30-31,38H,11-12,17,22,34H2,1-4H3,(H,35,39)(H,40,41)/t24-,28-,31-/m0/s1.
What are the key properties of [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid has a molecular weight of 624.80 g/mol, XLogP of 4.51, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 68716119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).