(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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide

C40H51N5O5 — CID 5493608

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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C40H51N5O5/c1-39(2,3)43-38(49)32-25-45(40(4,5)35-22-29-23-41-16-15-34(29)50-35)18-17-44(32)24-30(46)20-28(19-26-11-7-6-8-12-26)37(48)42-36-31-14-10-9-13-27(31)21-33(36)47/h6-16,22-23,28,30,32-33,36,46-47H,17-21,24-25H2,1-5H3,(H,42,48)(H,43,49)/t28-,30+,32+,33-,36+/m1/s1
InChIKeyWPNGOVIGRGIGBK-SJOQPYOASA-N
MW681.88 g/mol
LogP4.35
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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide (PubChem CID 5493608) has the molecular formula C40H51N5O5 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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
PubChem CID5493608
Molecular FormulaC40H51N5O5
Molecular Weight681.88 g/mol
Exact Mass681.39
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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C40H51N5O5/c1-39(2,3)43-38(49)32-25-45(40(4,5)35-22-29-23-41-16-15-34(29)50-35)18-17-44(32)24-30(46)20-28(19-26-11-7-6-8-12-26)37(48)42-36-31-14-10-9-13-27(31)21-33(36)47/h6-16,22-23,28,30,32-33,36,46-47H,17-21,24-25H2,1-5H3,(H,42,48)(H,43,49)/t28-,30+,32+,33-,36+/m1/s1
InChIKeyWPNGOVIGRGIGBK-SJOQPYOASA-N
XLogP4.35
TPSA131.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.88
LogP ≤ 54.35
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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide (CID 5493608) 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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cc3cnccc3o2)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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide?
The InChIKey is WPNGOVIGRGIGBK-SJOQPYOASA-N. The full InChI is InChI=1S/C40H51N5O5/c1-39(2,3)43-38(49)32-25-45(40(4,5)35-22-29-23-41-16-15-34(29)50-35)18-17-44(32)24-30(46)20-28(19-26-11-7-6-8-12-26)37(48)42-36-31-14-10-9-13-27(31)21-33(36)47/h6-16,22-23,28,30,32-33,36,46-47H,17-21,24-25H2,1-5H3,(H,42,48)(H,43,49)/t28-,30+,32+,33-,36+/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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide has a molecular weight of 681.88 g/mol, XLogP of 4.35, 11 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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide is sourced from PubChem (CID 5493608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).