(4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid

C27H33N5O7 — CID 142067669

IUPAC(4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid
SMILESCNC(N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)C2=CCCN(c3ccncc3)C2)c1
InChIInChI=1S/C27H33N5O7/c1-29-25(28)18-5-4-17(13-22(33)27(37)38)23(14-18)39-16-20(6-7-24(34)35)31-26(36)19-3-2-12-32(15-19)21-8-10-30-11-9-21/h3-5,8-11,14,20,25,29H,2,6-7,12-13,15-16,28H2,1H3,(H,31,36)(H,34,35)(H,37,38)/t20-,25?/m1/s1
InChIKeyQYDJMCXFXNSDOX-VGOKPJQXSA-N
MW539.59 g/mol
LogP1.02
Rot. Bonds14

About (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid

(4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid (PubChem CID 142067669) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid
PubChem CID142067669
Molecular FormulaC27H33N5O7
Molecular Weight539.59 g/mol
Exact Mass539.24
IUPAC Name(4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid
SMILESCNC(N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)C2=CCCN(c3ccncc3)C2)c1
InChIInChI=1S/C27H33N5O7/c1-29-25(28)18-5-4-17(13-22(33)27(37)38)23(14-18)39-16-20(6-7-24(34)35)31-26(36)19-3-2-12-32(15-19)21-8-10-30-11-9-21/h3-5,8-11,14,20,25,29H,2,6-7,12-13,15-16,28H2,1H3,(H,31,36)(H,34,35)(H,37,38)/t20-,25?/m1/s1
InChIKeyQYDJMCXFXNSDOX-VGOKPJQXSA-N
XLogP1.02
TPSA184.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid (CID 142067669) is (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid is CNC(N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)C2=CCCN(c3ccncc3)C2)c1.
What is the InChIKey of (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid?
The InChIKey is QYDJMCXFXNSDOX-VGOKPJQXSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-29-25(28)18-5-4-17(13-22(33)27(37)38)23(14-18)39-16-20(6-7-24(34)35)31-26(36)19-3-2-12-32(15-19)21-8-10-30-11-9-21/h3-5,8-11,14,20,25,29H,2,6-7,12-13,15-16,28H2,1H3,(H,31,36)(H,34,35)(H,37,38)/t20-,25?/m1/s1.
What are the key properties of (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid?
(4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid has a molecular weight of 539.59 g/mol, XLogP of 1.02, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[5-[amino(methylamino)methyl]-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 142067669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).