(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid

C28H37N5O6S — CID 15859414

IUPAC(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](CNC(=O)c1ccc(C2CC2C(=O)NC2=NCCCN2)s1)C(=O)O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37N5O6S/c34-23(33-26-29-4-1-5-30-26)19-9-18(19)21-2-3-22(40-21)24(35)31-13-20(25(36)37)32-27(38)39-14-28-10-15-6-16(11-28)8-17(7-15)12-28/h2-3,15-20H,1,4-14H2,(H,31,35)(H,32,38)(H,36,37)(H2,29,30,33,34)/t15?,16?,17?,18?,19?,20-,28?/m0/s1
InChIKeyOPBHIRVCKAJWSD-FYPCEMBASA-N
MW571.70 g/mol
LogP2.44
Rot. Bonds9

About (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid

(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 15859414) has the molecular formula C28H37N5O6S and a molecular weight of 571.70 g/mol. Its IUPAC name is (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID15859414
Molecular FormulaC28H37N5O6S
Molecular Weight571.70 g/mol
Exact Mass571.25
IUPAC Name(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](CNC(=O)c1ccc(C2CC2C(=O)NC2=NCCCN2)s1)C(=O)O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37N5O6S/c34-23(33-26-29-4-1-5-30-26)19-9-18(19)21-2-3-22(40-21)24(35)31-13-20(25(36)37)32-27(38)39-14-28-10-15-6-16(11-28)8-17(7-15)12-28/h2-3,15-20H,1,4-14H2,(H,31,35)(H,32,38)(H,36,37)(H2,29,30,33,34)/t15?,16?,17?,18?,19?,20-,28?/m0/s1
InChIKeyOPBHIRVCKAJWSD-FYPCEMBASA-N
XLogP2.44
TPSA158.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 15859414) is (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid is O=C(N[C@@H](CNC(=O)c1ccc(C2CC2C(=O)NC2=NCCCN2)s1)C(=O)O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is OPBHIRVCKAJWSD-FYPCEMBASA-N. The full InChI is InChI=1S/C28H37N5O6S/c34-23(33-26-29-4-1-5-30-26)19-9-18(19)21-2-3-22(40-21)24(35)31-13-20(25(36)37)32-27(38)39-14-28-10-15-6-16(11-28)8-17(7-15)12-28/h2-3,15-20H,1,4-14H2,(H,31,35)(H,32,38)(H,36,37)(H2,29,30,33,34)/t15?,16?,17?,18?,19?,20-,28?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid?
(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 571.70 g/mol, XLogP of 2.44, 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-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 15859414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).