(2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C28H39N7O3 — CID 146208952

IUPAC(2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ncccn1
InChIInChI=1S/C28H39N7O3/c36-27(24-5-2-15-35(24)19-25-29-13-3-14-30-25)33-23(28(37)38)11-17-34-16-10-20(18-34)6-8-22-9-7-21-4-1-12-31-26(21)32-22/h3,7,9,13-14,20,23-24H,1-2,4-6,8,10-12,15-19H2,(H,31,32)(H,33,36)(H,37,38)/t20-,23+,24+/m1/s1
InChIKeyBIGUFCNNDBOPAA-QDSKXPNFSA-N
MW521.67 g/mol
LogP2.11
Rot. Bonds11

About (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146208952) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146208952
Molecular FormulaC28H39N7O3
Molecular Weight521.67 g/mol
Exact Mass521.31
IUPAC Name(2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ncccn1
InChIInChI=1S/C28H39N7O3/c36-27(24-5-2-15-35(24)19-25-29-13-3-14-30-25)33-23(28(37)38)11-17-34-16-10-20(18-34)6-8-22-9-7-21-4-1-12-31-26(21)32-22/h3,7,9,13-14,20,23-24H,1-2,4-6,8,10-12,15-19H2,(H,31,32)(H,33,36)(H,37,38)/t20-,23+,24+/m1/s1
InChIKeyBIGUFCNNDBOPAA-QDSKXPNFSA-N
XLogP2.11
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146208952) is (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ncccn1.
What is the InChIKey of (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is BIGUFCNNDBOPAA-QDSKXPNFSA-N. The full InChI is InChI=1S/C28H39N7O3/c36-27(24-5-2-15-35(24)19-25-29-13-3-14-30-25)33-23(28(37)38)11-17-34-16-10-20(18-34)6-8-22-9-7-21-4-1-12-31-26(21)32-22/h3,7,9,13-14,20,23-24H,1-2,4-6,8,10-12,15-19H2,(H,31,32)(H,33,36)(H,37,38)/t20-,23+,24+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 521.67 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(pyrimidin-2-ylmethyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146208952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).