[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C25H30N4O6S2 — CID 46864682

IUPAC[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)n1
InChIInChI=1S/C25H30N4O6S2/c1-3-7-20-16-36-24(26-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)27-23(30)21(28-25(31)35-2)14-17-8-5-4-6-9-17/h4-6,8-13,16,21-22,29H,3,7,14-15H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
InChIKeyUXJUYFLQXJQSSV-VXKWHMMOSA-N
MW546.67 g/mol
LogP3.68
Rot. Bonds12

About [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 46864682) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID46864682
Molecular FormulaC25H30N4O6S2
Molecular Weight546.67 g/mol
Exact Mass546.16
IUPAC Name[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)n1
InChIInChI=1S/C25H30N4O6S2/c1-3-7-20-16-36-24(26-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)27-23(30)21(28-25(31)35-2)14-17-8-5-4-6-9-17/h4-6,8-13,16,21-22,29H,3,7,14-15H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
InChIKeyUXJUYFLQXJQSSV-VXKWHMMOSA-N
XLogP3.68
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 46864682) is [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC)n1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is UXJUYFLQXJQSSV-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30N4O6S2/c1-3-7-20-16-36-24(26-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)27-23(30)21(28-25(31)35-2)14-17-8-5-4-6-9-17/h4-6,8-13,16,21-22,29H,3,7,14-15H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 546.67 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 46864682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).