(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid

C27H35N5O6S — CID 15859424

IUPAC(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccc(C(=O)NC[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)O)s1)NC1=NCCCN1
InChIInChI=1S/C27H35N5O6S/c33-22(32-25-28-6-1-7-29-25)5-3-19-2-4-21(39-19)23(34)30-14-20(24(35)36)31-26(37)38-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h2-5,16-18,20H,1,6-15H2,(H,30,34)(H,31,37)(H,35,36)(H2,28,29,32,33)/b5-3+/t16?,17?,18?,20-,27?/m0/s1
InChIKeyAWWOUKJSMHMDBM-VPWGJXPDSA-N
MW557.67 g/mol
LogP2.35
Rot. Bonds9

About (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid

(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 15859424) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID15859424
Molecular FormulaC27H35N5O6S
Molecular Weight557.67 g/mol
Exact Mass557.23
IUPAC Name(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccc(C(=O)NC[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)O)s1)NC1=NCCCN1
InChIInChI=1S/C27H35N5O6S/c33-22(32-25-28-6-1-7-29-25)5-3-19-2-4-21(39-19)23(34)30-14-20(24(35)36)31-26(37)38-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h2-5,16-18,20H,1,6-15H2,(H,30,34)(H,31,37)(H,35,36)(H2,28,29,32,33)/b5-3+/t16?,17?,18?,20-,27?/m0/s1
InChIKeyAWWOUKJSMHMDBM-VPWGJXPDSA-N
XLogP2.35
TPSA158.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid (CID 15859424) is (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid is O=C(/C=C/c1ccc(C(=O)NC[C@H](NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)O)s1)NC1=NCCCN1.
What is the InChIKey of (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is AWWOUKJSMHMDBM-VPWGJXPDSA-N. The full InChI is InChI=1S/C27H35N5O6S/c33-22(32-25-28-6-1-7-29-25)5-3-19-2-4-21(39-19)23(34)30-14-20(24(35)36)31-26(37)38-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h2-5,16-18,20H,1,6-15H2,(H,30,34)(H,31,37)(H,35,36)(H2,28,29,32,33)/b5-3+/t16?,17?,18?,20-,27?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid?
(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 557.67 g/mol, XLogP of 2.35, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[(E)-3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)prop-1-enyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 15859424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).