(3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid

C45H58N4O9 — CID 142583163

IUPAC(3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
SMILESCCCOCCOCCOCCOCCOc1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)[C@H]3CCCN3C(=O)CCCNc3cc(C)ccn3)cc2)c2ccccc12
InChIInChI=1S/C45H58N4O9/c1-3-22-54-23-24-55-25-26-56-27-28-57-29-30-58-41-17-16-36(37-8-4-5-9-38(37)41)34-12-14-35(15-13-34)39(32-44(51)52)48-45(53)40-10-7-21-49(40)43(50)11-6-19-46-42-31-33(2)18-20-47-42/h4-5,8-9,12-18,20,31,39-40H,3,6-7,10-11,19,21-30,32H2,1-2H3,(H,46,47)(H,48,53)(H,51,52)/t39-,40+/m0/s1
InChIKeyCPPLZCAHFRTPAG-IOLBBIBUSA-N
MW798.98 g/mol
LogP6.58
Rot. Bonds26

About (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid

(3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid (PubChem CID 142583163) has the molecular formula C45H58N4O9 and a molecular weight of 798.98 g/mol. Its IUPAC name is (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
PubChem CID142583163
Molecular FormulaC45H58N4O9
Molecular Weight798.98 g/mol
Exact Mass798.42
IUPAC Name(3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
SMILESCCCOCCOCCOCCOCCOc1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)[C@H]3CCCN3C(=O)CCCNc3cc(C)ccn3)cc2)c2ccccc12
InChIInChI=1S/C45H58N4O9/c1-3-22-54-23-24-55-25-26-56-27-28-57-29-30-58-41-17-16-36(37-8-4-5-9-38(37)41)34-12-14-35(15-13-34)39(32-44(51)52)48-45(53)40-10-7-21-49(40)43(50)11-6-19-46-42-31-33(2)18-20-47-42/h4-5,8-9,12-18,20,31,39-40H,3,6-7,10-11,19,21-30,32H2,1-2H3,(H,46,47)(H,48,53)(H,51,52)/t39-,40+/m0/s1
InChIKeyCPPLZCAHFRTPAG-IOLBBIBUSA-N
XLogP6.58
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.98
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid (CID 142583163) is (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid is CCCOCCOCCOCCOCCOc1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)[C@H]3CCCN3C(=O)CCCNc3cc(C)ccn3)cc2)c2ccccc12.
What is the InChIKey of (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?
The InChIKey is CPPLZCAHFRTPAG-IOLBBIBUSA-N. The full InChI is InChI=1S/C45H58N4O9/c1-3-22-54-23-24-55-25-26-56-27-28-57-29-30-58-41-17-16-36(37-8-4-5-9-38(37)41)34-12-14-35(15-13-34)39(32-44(51)52)48-45(53)40-10-7-21-49(40)43(50)11-6-19-46-42-31-33(2)18-20-47-42/h4-5,8-9,12-18,20,31,39-40H,3,6-7,10-11,19,21-30,32H2,1-2H3,(H,46,47)(H,48,53)(H,51,52)/t39-,40+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?
(3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid has a molecular weight of 798.98 g/mol, XLogP of 6.58, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 142583163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).