(2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C35H54N6O6 — CID 70355960

IUPAC(2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIInChI=1S/C35H54N6O6/c1-22(2)16-31(42)32(43)28(17-23-8-5-4-6-9-23)39-35(46)30(19-25-20-36-21-38-25)41-34(45)29(40-33(44)27-10-7-15-37-27)18-24-11-13-26(47-3)14-12-24/h11-14,20-23,27-32,37,42-43H,4-10,15-19H2,1-3H3,(H,36,38)(H,39,46)(H,40,44)(H,41,45)/t27-,28-,29?,30-,31-,32+/m0/s1
InChIKeyGEGZBTVYRCANLF-FOTCUNPTSA-N
MW654.85 g/mol
LogP2.15
Rot. Bonds17

About (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70355960) has the molecular formula C35H54N6O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID70355960
Molecular FormulaC35H54N6O6
Molecular Weight654.85 g/mol
Exact Mass654.41
IUPAC Name(2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIInChI=1S/C35H54N6O6/c1-22(2)16-31(42)32(43)28(17-23-8-5-4-6-9-23)39-35(46)30(19-25-20-36-21-38-25)41-34(45)29(40-33(44)27-10-7-15-37-27)18-24-11-13-26(47-3)14-12-24/h11-14,20-23,27-32,37,42-43H,4-10,15-19H2,1-3H3,(H,36,38)(H,39,46)(H,40,44)(H,41,45)/t27-,28-,29?,30-,31-,32+/m0/s1
InChIKeyGEGZBTVYRCANLF-FOTCUNPTSA-N
XLogP2.15
TPSA177.70 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 52.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 70355960) is (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is COc1ccc(CC(NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1.
What is the InChIKey of (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GEGZBTVYRCANLF-FOTCUNPTSA-N. The full InChI is InChI=1S/C35H54N6O6/c1-22(2)16-31(42)32(43)28(17-23-8-5-4-6-9-23)39-35(46)30(19-25-20-36-21-38-25)41-34(45)29(40-33(44)27-10-7-15-37-27)18-24-11-13-26(47-3)14-12-24/h11-14,20-23,27-32,37,42-43H,4-10,15-19H2,1-3H3,(H,36,38)(H,39,46)(H,40,44)(H,41,45)/t27-,28-,29?,30-,31-,32+/m0/s1.
What are the key properties of (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 654.85 g/mol, XLogP of 2.15, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70355960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).