(3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid

C40H44N6O10 — CID 139375341

IUPAC(3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCOC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCOC[C@H]1C(=O)O
InChIInChI=1S/C40H44N6O10/c1-23-27(7-5-9-29(23)43-37(47)31-15-35(53-3)25(17-41-31)19-45-11-13-55-21-33(45)39(49)50)28-8-6-10-30(24(28)2)44-38(48)32-16-36(54-4)26(18-42-32)20-46-12-14-56-22-34(46)40(51)52/h5-10,15-18,33-34H,11-14,19-22H2,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t33-,34-/m0/s1
InChIKeyQNFQOWLSUQXMJP-HEVIKAOCSA-N
MW768.82 g/mol
LogP3.85
Rot. Bonds13

About (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid

(3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid (PubChem CID 139375341) has the molecular formula C40H44N6O10 and a molecular weight of 768.82 g/mol. Its IUPAC name is (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid
PubChem CID139375341
Molecular FormulaC40H44N6O10
Molecular Weight768.82 g/mol
Exact Mass768.31
IUPAC Name(3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCOC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCOC[C@H]1C(=O)O
InChIInChI=1S/C40H44N6O10/c1-23-27(7-5-9-29(23)43-37(47)31-15-35(53-3)25(17-41-31)19-45-11-13-55-21-33(45)39(49)50)28-8-6-10-30(24(28)2)44-38(48)32-16-36(54-4)26(18-42-32)20-46-12-14-56-22-34(46)40(51)52/h5-10,15-18,33-34H,11-14,19-22H2,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t33-,34-/m0/s1
InChIKeyQNFQOWLSUQXMJP-HEVIKAOCSA-N
XLogP3.85
TPSA201.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.82
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid (CID 139375341) is (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid is COc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCOC[C@H]5C(=O)O)cn4)c3C)c2C)ncc1CN1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid?
The InChIKey is QNFQOWLSUQXMJP-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H44N6O10/c1-23-27(7-5-9-29(23)43-37(47)31-15-35(53-3)25(17-41-31)19-45-11-13-55-21-33(45)39(49)50)28-8-6-10-30(24(28)2)44-38(48)32-16-36(54-4)26(18-42-32)20-46-12-14-56-22-34(46)40(51)52/h5-10,15-18,33-34H,11-14,19-22H2,1-4H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)/t33-,34-/m0/s1.
What are the key properties of (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid?
(3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid has a molecular weight of 768.82 g/mol, XLogP of 3.85, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[6-[[3-[3-[[5-[[(3S)-3-carboxymorpholin-4-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 139375341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).