(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid

C39H41ClN6O5 — CID 135156015

IUPAC(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid
SMILESCCC[C@H](NCc1cc(Cl)c(OCc2cccc(-c3ccc4oc(N5CCN(C)CC5)nc4c3)c2C)cc1OCc1cncc(C#N)c1)C(=O)O
InChIInChI=1S/C39H41ClN6O5/c1-4-6-33(38(47)48)43-22-30-16-32(40)37(18-36(30)49-23-27-15-26(19-41)20-42-21-27)50-24-29-7-5-8-31(25(29)2)28-9-10-35-34(17-28)44-39(51-35)46-13-11-45(3)12-14-46/h5,7-10,15-18,20-21,33,43H,4,6,11-14,22-24H2,1-3H3,(H,47,48)/t33-/m0/s1
InChIKeyKYMNQKGMQAKHGT-XIFFEERXSA-N
MW709.25 g/mol
LogP6.98
Rot. Bonds14

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid (PubChem CID 135156015) has the molecular formula C39H41ClN6O5 and a molecular weight of 709.25 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid
PubChem CID135156015
Molecular FormulaC39H41ClN6O5
Molecular Weight709.25 g/mol
Exact Mass708.28
IUPAC Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid
SMILESCCC[C@H](NCc1cc(Cl)c(OCc2cccc(-c3ccc4oc(N5CCN(C)CC5)nc4c3)c2C)cc1OCc1cncc(C#N)c1)C(=O)O
InChIInChI=1S/C39H41ClN6O5/c1-4-6-33(38(47)48)43-22-30-16-32(40)37(18-36(30)49-23-27-15-26(19-41)20-42-21-27)50-24-29-7-5-8-31(25(29)2)28-9-10-35-34(17-28)44-39(51-35)46-13-11-45(3)12-14-46/h5,7-10,15-18,20-21,33,43H,4,6,11-14,22-24H2,1-3H3,(H,47,48)/t33-/m0/s1
InChIKeyKYMNQKGMQAKHGT-XIFFEERXSA-N
XLogP6.98
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.25
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid (CID 135156015) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid is CCC[C@H](NCc1cc(Cl)c(OCc2cccc(-c3ccc4oc(N5CCN(C)CC5)nc4c3)c2C)cc1OCc1cncc(C#N)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid?
The InChIKey is KYMNQKGMQAKHGT-XIFFEERXSA-N. The full InChI is InChI=1S/C39H41ClN6O5/c1-4-6-33(38(47)48)43-22-30-16-32(40)37(18-36(30)49-23-27-15-26(19-41)20-42-21-27)50-24-29-7-5-8-31(25(29)2)28-9-10-35-34(17-28)44-39(51-35)46-13-11-45(3)12-14-46/h5,7-10,15-18,20-21,33,43H,4,6,11-14,22-24H2,1-3H3,(H,47,48)/t33-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid?
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid has a molecular weight of 709.25 g/mol, XLogP of 6.98, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 135156015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).