2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid

C25H37N5O5 — CID 59009554

IUPAC2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C25H37N5O5/c1-25(2,3)21(24(35)30(15-19(31)32)14-16-9-10-16)29-23(34)20(17-7-5-4-6-8-17)28-22(33)18-13-26-11-12-27-18/h11-13,16-17,20-21H,4-10,14-15H2,1-3H3,(H,28,33)(H,29,34)(H,31,32)/t20-,21+/m0/s1
InChIKeyDYVHZHNJDDQTOO-LEWJYISDSA-N
MW487.60 g/mol
LogP2.01
Rot. Bonds10

About 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid

2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 59009554) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID59009554
Molecular FormulaC25H37N5O5
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Name2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C25H37N5O5/c1-25(2,3)21(24(35)30(15-19(31)32)14-16-9-10-16)29-23(34)20(17-7-5-4-6-8-17)28-22(33)18-13-26-11-12-27-18/h11-13,16-17,20-21H,4-10,14-15H2,1-3H3,(H,28,33)(H,29,34)(H,31,32)/t20-,21+/m0/s1
InChIKeyDYVHZHNJDDQTOO-LEWJYISDSA-N
XLogP2.01
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid (CID 59009554) is 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is DYVHZHNJDDQTOO-LEWJYISDSA-N. The full InChI is InChI=1S/C25H37N5O5/c1-25(2,3)21(24(35)30(15-19(31)32)14-16-9-10-16)29-23(34)20(17-7-5-4-6-8-17)28-22(33)18-13-26-11-12-27-18/h11-13,16-17,20-21H,4-10,14-15H2,1-3H3,(H,28,33)(H,29,34)(H,31,32)/t20-,21+/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 487.60 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 59009554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).