(3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid

C34H35FN8O10 — CID 165399905

IUPAC(3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)c3ccc(F)nc3)cc12
InChIInChI=1S/C34H35FN8O10/c35-27-7-4-19(17-39-27)31(49)41-26(15-30(47)48)34(52)42-25(14-29(45)46)33(51)38-9-2-12-53-21-5-6-24-23(13-21)22(8-10-37-24)32(50)40-18-28(44)43-11-1-3-20(43)16-36/h4-8,10,13,17,20,25-26H,1-3,9,11-12,14-15,18H2,(H,38,51)(H,40,50)(H,41,49)(H,42,52)(H,45,46)(H,47,48)/t20-,25+,26+/m0/s1
InChIKeyGBTPEIYGHTVCBX-GKBBYZSKSA-N
MW734.70 g/mol
LogP0.13
Rot. Bonds17

About (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid

(3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 165399905) has the molecular formula C34H35FN8O10 and a molecular weight of 734.70 g/mol. Its IUPAC name is (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid
PubChem CID165399905
Molecular FormulaC34H35FN8O10
Molecular Weight734.70 g/mol
Exact Mass734.25
IUPAC Name(3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)c3ccc(F)nc3)cc12
InChIInChI=1S/C34H35FN8O10/c35-27-7-4-19(17-39-27)31(49)41-26(15-30(47)48)34(52)42-25(14-29(45)46)33(51)38-9-2-12-53-21-5-6-24-23(13-21)22(8-10-37-24)32(50)40-18-28(44)43-11-1-3-20(43)16-36/h4-8,10,13,17,20,25-26H,1-3,9,11-12,14-15,18H2,(H,38,51)(H,40,50)(H,41,49)(H,42,52)(H,45,46)(H,47,48)/t20-,25+,26+/m0/s1
InChIKeyGBTPEIYGHTVCBX-GKBBYZSKSA-N
XLogP0.13
TPSA270.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.70
LogP ≤ 50.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid (CID 165399905) is (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)c3ccc(F)nc3)cc12.
What is the InChIKey of (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is GBTPEIYGHTVCBX-GKBBYZSKSA-N. The full InChI is InChI=1S/C34H35FN8O10/c35-27-7-4-19(17-39-27)31(49)41-26(15-30(47)48)34(52)42-25(14-29(45)46)33(51)38-9-2-12-53-21-5-6-24-23(13-21)22(8-10-37-24)32(50)40-18-28(44)43-11-1-3-20(43)16-36/h4-8,10,13,17,20,25-26H,1-3,9,11-12,14-15,18H2,(H,38,51)(H,40,50)(H,41,49)(H,42,52)(H,45,46)(H,47,48)/t20-,25+,26+/m0/s1.
What are the key properties of (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid?
(3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 734.70 g/mol, XLogP of 0.13, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2R)-3-carboxy-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]amino]-3-[(6-fluoropyridine-3-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 165399905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).