(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide

C40H47F2N7O6 — CID 135177343

IUPAC(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide
SMILESCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccncc1
InChIInChI=1S/C40H47F2N7O6/c1-40(2,3)37(33-19-27(29-20-28(41)10-11-30(29)42)23-48(33)22-26-8-6-5-7-9-26)49(36(53)24-50)17-14-31(38(54)44-4)47-39(55)32(21-34(43)51)46-35(52)18-25-12-15-45-16-13-25/h5-13,15-16,19-20,23,31-32,37,50H,14,17-18,21-22,24H2,1-4H3,(H2,43,51)(H,44,54)(H,46,52)(H,47,55)/t31-,32-,37-/m0/s1
InChIKeyJFIZLZGSOJUTQN-WXLVEAMESA-N
MW759.86 g/mol
LogP3.01
Rot. Bonds17

About (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide

(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide (PubChem CID 135177343) has the molecular formula C40H47F2N7O6 and a molecular weight of 759.86 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide
PubChem CID135177343
Molecular FormulaC40H47F2N7O6
Molecular Weight759.86 g/mol
Exact Mass759.36
IUPAC Name(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide
SMILESCNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccncc1
InChIInChI=1S/C40H47F2N7O6/c1-40(2,3)37(33-19-27(29-20-28(41)10-11-30(29)42)23-48(33)22-26-8-6-5-7-9-26)49(36(53)24-50)17-14-31(38(54)44-4)47-39(55)32(21-34(43)51)46-35(52)18-25-12-15-45-16-13-25/h5-13,15-16,19-20,23,31-32,37,50H,14,17-18,21-22,24H2,1-4H3,(H2,43,51)(H,44,54)(H,46,52)(H,47,55)/t31-,32-,37-/m0/s1
InChIKeyJFIZLZGSOJUTQN-WXLVEAMESA-N
XLogP3.01
TPSA188.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.86
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide?
The IUPAC name of (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide (CID 135177343) is (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide?
The canonical SMILES for (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide is CNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccncc1.
What is the InChIKey of (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide?
The InChIKey is JFIZLZGSOJUTQN-WXLVEAMESA-N. The full InChI is InChI=1S/C40H47F2N7O6/c1-40(2,3)37(33-19-27(29-20-28(41)10-11-30(29)42)23-48(33)22-26-8-6-5-7-9-26)49(36(53)24-50)17-14-31(38(54)44-4)47-39(55)32(21-34(43)51)46-35(52)18-25-12-15-45-16-13-25/h5-13,15-16,19-20,23,31-32,37,50H,14,17-18,21-22,24H2,1-4H3,(H2,43,51)(H,44,54)(H,46,52)(H,47,55)/t31-,32-,37-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide?
(2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide has a molecular weight of 759.86 g/mol, XLogP of 3.01, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide is sourced from PubChem (CID 135177343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).