(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C23H27N5O6S — CID 10323749

IUPAC(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(CCc1ccc(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)s1)NC1=NCCCN1
InChIInChI=1S/C23H27N5O6S/c29-19(28-22-24-11-4-12-25-22)10-8-16-7-9-18(35-16)20(30)26-13-17(21(31)32)27-23(33)34-14-15-5-2-1-3-6-15/h1-3,5-7,9,17H,4,8,10-14H2,(H,26,30)(H,27,33)(H,31,32)(H2,24,25,28,29)/t17-/m0/s1
InChIKeyLUSHAVDQHKTOOU-KRWDZBQOSA-N
MW501.57 g/mol
LogP1.26
Rot. Bonds10

About (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 10323749) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID10323749
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(CCc1ccc(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)s1)NC1=NCCCN1
InChIInChI=1S/C23H27N5O6S/c29-19(28-22-24-11-4-12-25-22)10-8-16-7-9-18(35-16)20(30)26-13-17(21(31)32)27-23(33)34-14-15-5-2-1-3-6-15/h1-3,5-7,9,17H,4,8,10-14H2,(H,26,30)(H,27,33)(H,31,32)(H2,24,25,28,29)/t17-/m0/s1
InChIKeyLUSHAVDQHKTOOU-KRWDZBQOSA-N
XLogP1.26
TPSA158.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 10323749) is (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(CCc1ccc(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)s1)NC1=NCCCN1.
What is the InChIKey of (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is LUSHAVDQHKTOOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O6S/c29-19(28-22-24-11-4-12-25-22)10-8-16-7-9-18(35-16)20(30)26-13-17(21(31)32)27-23(33)34-14-15-5-2-1-3-6-15/h1-3,5-7,9,17H,4,8,10-14H2,(H,26,30)(H,27,33)(H,31,32)(H2,24,25,28,29)/t17-/m0/s1.
What are the key properties of (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 501.57 g/mol, XLogP of 1.26, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10323749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).