(3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid

C83H100N10O13 — CID 146189461

IUPAC(3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid
SMILESCCc1ncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccc(C)cc2=O)cc1-c1cccc(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cnc(C)c(N4CCOC(Cc5ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c6ccnc(-c7c(C)cccc7C)c6)c(=O)c5)[C@@H]4C)c3)c(=O)c2)c1C
InChIInChI=1S/C83H100N10O13/c1-14-64-63(39-60(46-86-64)66(43-78(99)100)88-82(104)70(31-47(2)3)91-26-22-50(8)34-74(91)94)62-20-16-19-58(53(62)11)35-56-23-27-92(75(95)37-56)72(33-49(6)7)83(105)89-67(44-79(101)102)61-41-69(54(12)85-45-61)90-29-30-106-73(55(90)13)36-57-24-28-93(76(96)38-57)71(32-48(4)5)81(103)87-65(42-77(97)98)59-21-25-84-68(40-59)80-51(9)17-15-18-52(80)10/h15-28,34,37-41,45-49,55,65-67,70-73H,14,29-33,35-36,42-44H2,1-13H3,(H,87,103)(H,88,104)(H,89,105)(H,97,98)(H,99,100)(H,101,102)/t55-,65-,66-,67-,70?,71?,72-,73?/m0/s1
InChIKeyGTQPEDDOQGVCPG-FOTMFKDWSA-N
MW1445.77 g/mol
LogP11.98
Rot. Bonds32

About (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid

(3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid (PubChem CID 146189461) has the molecular formula C83H100N10O13 and a molecular weight of 1445.77 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid
PubChem CID146189461
Molecular FormulaC83H100N10O13
Molecular Weight1445.77 g/mol
Exact Mass1444.75
IUPAC Name(3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid
SMILESCCc1ncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccc(C)cc2=O)cc1-c1cccc(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cnc(C)c(N4CCOC(Cc5ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c6ccnc(-c7c(C)cccc7C)c6)c(=O)c5)[C@@H]4C)c3)c(=O)c2)c1C
InChIInChI=1S/C83H100N10O13/c1-14-64-63(39-60(46-86-64)66(43-78(99)100)88-82(104)70(31-47(2)3)91-26-22-50(8)34-74(91)94)62-20-16-19-58(53(62)11)35-56-23-27-92(75(95)37-56)72(33-49(6)7)83(105)89-67(44-79(101)102)61-41-69(54(12)85-45-61)90-29-30-106-73(55(90)13)36-57-24-28-93(76(96)38-57)71(32-48(4)5)81(103)87-65(42-77(97)98)59-21-25-84-68(40-59)80-51(9)17-15-18-52(80)10/h15-28,34,37-41,45-49,55,65-67,70-73H,14,29-33,35-36,42-44H2,1-13H3,(H,87,103)(H,88,104)(H,89,105)(H,97,98)(H,99,100)(H,101,102)/t55-,65-,66-,67-,70?,71?,72-,73?/m0/s1
InChIKeyGTQPEDDOQGVCPG-FOTMFKDWSA-N
XLogP11.98
TPSA316.34 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001445.77
LogP ≤ 511.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid (CID 146189461) is (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid is CCc1ncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccc(C)cc2=O)cc1-c1cccc(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cnc(C)c(N4CCOC(Cc5ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c6ccnc(-c7c(C)cccc7C)c6)c(=O)c5)[C@@H]4C)c3)c(=O)c2)c1C.
What is the InChIKey of (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid?
The InChIKey is GTQPEDDOQGVCPG-FOTMFKDWSA-N. The full InChI is InChI=1S/C83H100N10O13/c1-14-64-63(39-60(46-86-64)66(43-78(99)100)88-82(104)70(31-47(2)3)91-26-22-50(8)34-74(91)94)62-20-16-19-58(53(62)11)35-56-23-27-92(75(95)37-56)72(33-49(6)7)83(105)89-67(44-79(101)102)61-41-69(54(12)85-45-61)90-29-30-106-73(55(90)13)36-57-24-28-93(76(96)38-57)71(32-48(4)5)81(103)87-65(42-77(97)98)59-21-25-84-68(40-59)80-51(9)17-15-18-52(80)10/h15-28,34,37-41,45-49,55,65-67,70-73H,14,29-33,35-36,42-44H2,1-13H3,(H,87,103)(H,88,104)(H,89,105)(H,97,98)(H,99,100)(H,101,102)/t55-,65-,66-,67-,70?,71?,72-,73?/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid?
(3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid has a molecular weight of 1445.77 g/mol, XLogP of 11.98, 32 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[4-[[(3S)-4-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-2-ethyl-3-pyridinyl]-2-methylphenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-2-methyl-3-pyridinyl]-3-methylmorpholin-2-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2-(2,6-dimethylphenyl)-4-pyridinyl]propanoic acid is sourced from PubChem (CID 146189461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).