(2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide

C37H51Cl2FN4O4 — CID 102005892

IUPAC(2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-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]1c2cc(F)ccc2C[C@H]1O
InChIInChI=1S/C37H51Cl2FN4O4/c1-37(2,3)42-36(48)32-22-43(20-24-9-12-30(38)31(39)16-24)13-14-44(32)21-28(45)17-26(15-23-7-5-4-6-8-23)35(47)41-34-29-19-27(40)11-10-25(29)18-33(34)46/h9-12,16,19,23,26,28,32-34,45-46H,4-8,13-15,17-18,20-22H2,1-3H3,(H,41,47)(H,42,48)/t26-,28+,32+,33-,34+/m1/s1
InChIKeyKLZMQOYPRCZVQQ-FDVCVVKASA-N
MW705.74 g/mol
LogP5.65
Rot. Bonds11

About (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide

(2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide (PubChem CID 102005892) has the molecular formula C37H51Cl2FN4O4 and a molecular weight of 705.74 g/mol. Its IUPAC name is (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide
PubChem CID102005892
Molecular FormulaC37H51Cl2FN4O4
Molecular Weight705.74 g/mol
Exact Mass704.33
IUPAC Name(2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-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]1c2cc(F)ccc2C[C@H]1O
InChIInChI=1S/C37H51Cl2FN4O4/c1-37(2,3)42-36(48)32-22-43(20-24-9-12-30(38)31(39)16-24)13-14-44(32)21-28(45)17-26(15-23-7-5-4-6-8-23)35(47)41-34-29-19-27(40)11-10-25(29)18-33(34)46/h9-12,16,19,23,26,28,32-34,45-46H,4-8,13-15,17-18,20-22H2,1-3H3,(H,41,47)(H,42,48)/t26-,28+,32+,33-,34+/m1/s1
InChIKeyKLZMQOYPRCZVQQ-FDVCVVKASA-N
XLogP5.65
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.74
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 102005861
(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-methylsulfonylpiperazine-2-carboxamide
CID 102005900
(2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 102005865
(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
CID 87814520
CID 87814520
(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
(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
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
(2S,3S,4S,5R)-6-[3-[[(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]-4H-pyridin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10033250
(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;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
CID 5481759
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide (CID 102005892) is (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-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]1c2cc(F)ccc2C[C@H]1O.
What is the InChIKey of (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide?
The InChIKey is KLZMQOYPRCZVQQ-FDVCVVKASA-N. The full InChI is InChI=1S/C37H51Cl2FN4O4/c1-37(2,3)42-36(48)32-22-43(20-24-9-12-30(38)31(39)16-24)13-14-44(32)21-28(45)17-26(15-23-7-5-4-6-8-23)35(47)41-34-29-19-27(40)11-10-25(29)18-33(34)46/h9-12,16,19,23,26,28,32-34,45-46H,4-8,13-15,17-18,20-22H2,1-3H3,(H,41,47)(H,42,48)/t26-,28+,32+,33-,34+/m1/s1.
What are the key properties of (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide?
(2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide has a molecular weight of 705.74 g/mol, XLogP of 5.65, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-1-[(2S,4R)-4-(cyclohexylmethyl)-5-[[(1S,2R)-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 102005892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).