(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid

C27H30N4O3 — CID 87787031

IUPAC(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid
SMILESCCC[C@]1(C)C(=O)C=C1N[C@H](C(=O)O)C(CC)c1ccc(Nc2nccc3cnccc23)cc1
InChIInChI=1S/C27H30N4O3/c1-4-12-27(3)22(15-23(27)32)31-24(26(33)34)20(5-2)17-6-8-19(9-7-17)30-25-21-11-13-28-16-18(21)10-14-29-25/h6-11,13-16,20,24,31H,4-5,12H2,1-3H3,(H,29,30)(H,33,34)/t20?,24-,27-/m0/s1
InChIKeyHRRKDUKOXMHOMF-NPMFMFCHSA-N
MW458.56 g/mol
LogP5.18
Rot. Bonds10

About (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid

(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid (PubChem CID 87787031) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid
PubChem CID87787031
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid
SMILESCCC[C@]1(C)C(=O)C=C1N[C@H](C(=O)O)C(CC)c1ccc(Nc2nccc3cnccc23)cc1
InChIInChI=1S/C27H30N4O3/c1-4-12-27(3)22(15-23(27)32)31-24(26(33)34)20(5-2)17-6-8-19(9-7-17)30-25-21-11-13-28-16-18(21)10-14-29-25/h6-11,13-16,20,24,31H,4-5,12H2,1-3H3,(H,29,30)(H,33,34)/t20?,24-,27-/m0/s1
InChIKeyHRRKDUKOXMHOMF-NPMFMFCHSA-N
XLogP5.18
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid?
The IUPAC name of (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid (CID 87787031) is (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid is CCC[C@]1(C)C(=O)C=C1N[C@H](C(=O)O)C(CC)c1ccc(Nc2nccc3cnccc23)cc1.
What is the InChIKey of (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid?
The InChIKey is HRRKDUKOXMHOMF-NPMFMFCHSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-12-27(3)22(15-23(27)32)31-24(26(33)34)20(5-2)17-6-8-19(9-7-17)30-25-21-11-13-28-16-18(21)10-14-29-25/h6-11,13-16,20,24,31H,4-5,12H2,1-3H3,(H,29,30)(H,33,34)/t20?,24-,27-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid?
(2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid has a molecular weight of 458.56 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]pentanoic acid is sourced from PubChem (CID 87787031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).