(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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide

C38H45N5O6 — CID 5481993

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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C38H45N5O6/c1-38(2,3)41-35(47)31-23-43(37(48)28-18-26-13-16-49-36(26)39-21-28)15-14-42(31)22-29(44)19-27(17-24-9-5-4-6-10-24)34(46)40-33-30-12-8-7-11-25(30)20-32(33)45/h4-13,16,18,21,27,29,31-33,44-45H,14-15,17,19-20,22-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,31+,32-,33+/m1/s1
InChIKeyQVJNQJNEJNILTO-QNRCCSGTSA-N
MW667.81 g/mol
LogP3.25
Rot. Bonds10

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-(furo[2,3-b]pyridine-5-carbonyl)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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide (PubChem CID 5481993) has the molecular formula C38H45N5O6 and a molecular weight of 667.81 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-(furo[2,3-b]pyridine-5-carbonyl)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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide
PubChem CID5481993
Molecular FormulaC38H45N5O6
Molecular Weight667.81 g/mol
Exact Mass667.34
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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C38H45N5O6/c1-38(2,3)41-35(47)31-23-43(37(48)28-18-26-13-16-49-36(26)39-21-28)15-14-42(31)22-29(44)19-27(17-24-9-5-4-6-10-24)34(46)40-33-30-12-8-7-11-25(30)20-32(33)45/h4-13,16,18,21,27,29,31-33,44-45H,14-15,17,19-20,22-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,31+,32-,33+/m1/s1
InChIKeyQVJNQJNEJNILTO-QNRCCSGTSA-N
XLogP3.25
TPSA148.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.81
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-2-carboxamide
CID 67806113
(2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 58648987
(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-(3-pyridinyl(113C)methyl)piperazine-2-carboxamide
CID 91971514
(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-[(5-phenyl-1,3-thiazol-2-yl)methyl]piperazine-2-carboxamide
CID 5480473
CID 87814520
CID 87814520
4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid
CID 71199247
(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-(pyridin-3-ylmethyl)piperazine-2-carboxamide;ethanesulfonic acid
CID 11456852
(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide
CID 10283665
methyl 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate
CID 71199286
(2S)-4-benzoyl-1-[(2S,4R)-4-benzyl-5-[[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 10283327
benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate
CID 10306048
(2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide
CID 5481045

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-(furo[2,3-b]pyridine-5-carbonyl)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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide (CID 5481993) 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-(furo[2,3-b]pyridine-5-carbonyl)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-(furo[2,3-b]pyridine-5-carbonyl)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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide?
The InChIKey is QVJNQJNEJNILTO-QNRCCSGTSA-N. The full InChI is InChI=1S/C38H45N5O6/c1-38(2,3)41-35(47)31-23-43(37(48)28-18-26-13-16-49-36(26)39-21-28)15-14-42(31)22-29(44)19-27(17-24-9-5-4-6-10-24)34(46)40-33-30-12-8-7-11-25(30)20-32(33)45/h4-13,16,18,21,27,29,31-33,44-45H,14-15,17,19-20,22-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,31+,32-,33+/m1/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-(furo[2,3-b]pyridine-5-carbonyl)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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide has a molecular weight of 667.81 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 5481993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).