(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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide

C37H46Cl2N4O4 — CID 5480833

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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C37H46Cl2N4O4/c1-37(2,3)41-36(47)32-23-42(21-25-13-14-30(38)31(39)18-25)15-16-43(32)22-28(44)19-27(17-24-9-5-4-6-10-24)35(46)40-34-29-12-8-7-11-26(29)20-33(34)45/h4-14,18,27-28,32-34,44-45H,15-17,19-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,28+,32+,33-,34+/m1/s1
InChIKeyBMVNYJXJBDEZBS-ZGBDUXTNSA-N
MW681.71 g/mol
LogP4.78
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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide (PubChem CID 5480833) has the molecular formula C37H46Cl2N4O4 and a molecular weight of 681.71 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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide
PubChem CID5480833
Molecular FormulaC37H46Cl2N4O4
Molecular Weight681.71 g/mol
Exact Mass680.29
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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C37H46Cl2N4O4/c1-37(2,3)41-36(47)32-23-42(21-25-13-14-30(38)31(39)18-25)15-16-43(32)22-28(44)19-27(17-24-9-5-4-6-10-24)35(46)40-34-29-12-8-7-11-26(29)20-33(34)45/h4-14,18,27-28,32-34,44-45H,15-17,19-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,28+,32+,33-,34+/m1/s1
InChIKeyBMVNYJXJBDEZBS-ZGBDUXTNSA-N
XLogP4.78
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.71
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide (CID 5480833) 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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide?
The InChIKey is BMVNYJXJBDEZBS-ZGBDUXTNSA-N. The full InChI is InChI=1S/C37H46Cl2N4O4/c1-37(2,3)41-36(47)32-23-42(21-25-13-14-30(38)31(39)18-25)15-16-43(32)22-28(44)19-27(17-24-9-5-4-6-10-24)35(46)40-34-29-12-8-7-11-26(29)20-33(34)45/h4-14,18,27-28,32-34,44-45H,15-17,19-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,28+,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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide has a molecular weight of 681.71 g/mol, XLogP of 4.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 5480833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).