(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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide

C38H51N5O4 — CID 5493607

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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C38H51N5O4/c1-37(2,3)41-36(47)32-25-43(38(4,5)29-15-11-17-39-23-29)19-18-42(32)24-30(44)21-28(20-26-12-7-6-8-13-26)35(46)40-34-31-16-10-9-14-27(31)22-33(34)45/h6-17,23,28,30,32-34,44-45H,18-22,24-25H2,1-5H3,(H,40,46)(H,41,47)/t28-,30+,32+,33-,34+/m1/s1
InChIKeyABIINSUCXHLJLC-TWTDXSNUSA-N
MW641.86 g/mol
LogP3.60
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-pyridin-3-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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide (PubChem CID 5493607) has the molecular formula C38H51N5O4 and a molecular weight of 641.86 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-pyridin-3-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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide
PubChem CID5493607
Molecular FormulaC38H51N5O4
Molecular Weight641.86 g/mol
Exact Mass641.39
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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C38H51N5O4/c1-37(2,3)41-36(47)32-25-43(38(4,5)29-15-11-17-39-23-29)19-18-42(32)24-30(44)21-28(20-26-12-7-6-8-13-26)35(46)40-34-31-16-10-9-14-27(31)22-33(34)45/h6-17,23,28,30,32-34,44-45H,18-22,24-25H2,1-5H3,(H,40,46)(H,41,47)/t28-,30+,32+,33-,34+/m1/s1
InChIKeyABIINSUCXHLJLC-TWTDXSNUSA-N
XLogP3.60
TPSA118.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.86
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pyridin-3-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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide (CID 5493607) 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-pyridin-3-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-pyridin-3-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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(C(C)(C)c2cccnc2)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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide?
The InChIKey is ABIINSUCXHLJLC-TWTDXSNUSA-N. The full InChI is InChI=1S/C38H51N5O4/c1-37(2,3)41-36(47)32-25-43(38(4,5)29-15-11-17-39-23-29)19-18-42(32)24-30(44)21-28(20-26-12-7-6-8-13-26)35(46)40-34-31-16-10-9-14-27(31)22-33(34)45/h6-17,23,28,30,32-34,44-45H,18-22,24-25H2,1-5H3,(H,40,46)(H,41,47)/t28-,30+,32+,33-,34+/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-pyridin-3-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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide has a molecular weight of 641.86 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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-pyridin-3-ylpropan-2-yl)piperazine-2-carboxamide is sourced from PubChem (CID 5493607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).