(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide

C39H51N7O4 — CID 5481994

IUPAC(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide
SMILESCc1nn(C)c2ncc(CN3CCN(C[C@@H](O)CC(Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12
InChIInChI=1S/C39H51N7O4/c1-25-32-18-27(21-40-36(32)44(5)43-25)22-45-15-16-46(33(24-45)38(50)42-39(2,3)4)23-30(47)19-29(17-26-11-7-6-8-12-26)37(49)41-35-31-14-10-9-13-28(31)20-34(35)48/h6-14,18,21,29-30,33-35,47-48H,15-17,19-20,22-24H2,1-5H3,(H,41,49)(H,42,50)/t29?,30-,33-,34+,35-/m0/s1
InChIKeyJZVBSCXBZJRRCG-RBOBEPTHSA-N
MW681.88 g/mol
LogP3.06
Rot. Bonds11

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide (PubChem CID 5481994) has the molecular formula C39H51N7O4 and a molecular weight of 681.88 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide
PubChem CID5481994
Molecular FormulaC39H51N7O4
Molecular Weight681.88 g/mol
Exact Mass681.40
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide
SMILESCc1nn(C)c2ncc(CN3CCN(C[C@@H](O)CC(Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12
InChIInChI=1S/C39H51N7O4/c1-25-32-18-27(21-40-36(32)44(5)43-25)22-45-15-16-46(33(24-45)38(50)42-39(2,3)4)23-30(47)19-29(17-26-11-7-6-8-12-26)37(49)41-35-31-14-10-9-13-28(31)20-34(35)48/h6-14,18,21,29-30,33-35,47-48H,15-17,19-20,22-24H2,1-5H3,(H,41,49)(H,42,50)/t29?,30-,33-,34+,35-/m0/s1
InChIKeyJZVBSCXBZJRRCG-RBOBEPTHSA-N
XLogP3.06
TPSA135.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.88
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide (CID 5481994) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide is Cc1nn(C)c2ncc(CN3CCN(C[C@@H](O)CC(Cc4ccccc4)C(=O)N[C@H]4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc12.
What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide?
The InChIKey is JZVBSCXBZJRRCG-RBOBEPTHSA-N. The full InChI is InChI=1S/C39H51N7O4/c1-25-32-18-27(21-40-36(32)44(5)43-25)22-45-15-16-46(33(24-45)38(50)42-39(2,3)4)23-30(47)19-29(17-26-11-7-6-8-12-26)37(49)41-35-31-14-10-9-13-28(31)20-34(35)48/h6-14,18,21,29-30,33-35,47-48H,15-17,19-20,22-24H2,1-5H3,(H,41,49)(H,42,50)/t29?,30-,33-,34+,35-/m0/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide?
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide has a molecular weight of 681.88 g/mol, XLogP of 3.06, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 5481994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).