(2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide

C51H73N5O6 — CID 149088414

IUPAC(2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide
SMILESCCO[C@H](CC(=O)CCC(C)C)C(=O)N[C@H](C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H](NC(=O)[C@@H](CC(=O)NCC(C)C)OCC)C(C)(C)C)C4)cc3)cc2)C1)C(C)(C)C
InChIInChI=1S/C51H73N5O6/c1-13-61-43(27-40(57)24-15-32(3)4)48(59)55-46(50(7,8)9)41-25-38(30-52-41)36-20-16-34(17-21-36)35-18-22-37(23-19-35)39-26-42(53-31-39)47(51(10,11)12)56-49(60)44(62-14-2)28-45(58)54-29-33(5)6/h16-23,30-33,43-44,46-47H,13-15,24-29H2,1-12H3,(H,54,58)(H,55,59)(H,56,60)/t43-,44-,46-,47-/m1/s1
InChIKeyQRSAPVWZVSFATE-VWYMXGBGSA-N
MW852.17 g/mol
LogP9.15
Rot. Bonds22

About (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide

(2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide (PubChem CID 149088414) has the molecular formula C51H73N5O6 and a molecular weight of 852.17 g/mol. Its IUPAC name is (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide
PubChem CID149088414
Molecular FormulaC51H73N5O6
Molecular Weight852.17 g/mol
Exact Mass851.56
IUPAC Name(2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide
SMILESCCO[C@H](CC(=O)CCC(C)C)C(=O)N[C@H](C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H](NC(=O)[C@@H](CC(=O)NCC(C)C)OCC)C(C)(C)C)C4)cc3)cc2)C1)C(C)(C)C
InChIInChI=1S/C51H73N5O6/c1-13-61-43(27-40(57)24-15-32(3)4)48(59)55-46(50(7,8)9)41-25-38(30-52-41)36-20-16-34(17-21-36)35-18-22-37(23-19-35)39-26-42(53-31-39)47(51(10,11)12)56-49(60)44(62-14-2)28-45(58)54-29-33(5)6/h16-23,30-33,43-44,46-47H,13-15,24-29H2,1-12H3,(H,54,58)(H,55,59)(H,56,60)/t43-,44-,46-,47-/m1/s1
InChIKeyQRSAPVWZVSFATE-VWYMXGBGSA-N
XLogP9.15
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.17
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide with MolForge

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Related Compounds

(3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide
CID 147770829
(4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide
CID 148721420
methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate
CID 158246569
(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide
CID 159988129
(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide
CID 158409232

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide (CID 149088414) is (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide is CCO[C@H](CC(=O)CCC(C)C)C(=O)N[C@H](C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H](NC(=O)[C@@H](CC(=O)NCC(C)C)OCC)C(C)(C)C)C4)cc3)cc2)C1)C(C)(C)C.
What is the InChIKey of (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide?
The InChIKey is QRSAPVWZVSFATE-VWYMXGBGSA-N. The full InChI is InChI=1S/C51H73N5O6/c1-13-61-43(27-40(57)24-15-32(3)4)48(59)55-46(50(7,8)9)41-25-38(30-52-41)36-20-16-34(17-21-36)35-18-22-37(23-19-35)39-26-42(53-31-39)47(51(10,11)12)56-49(60)44(62-14-2)28-45(58)54-29-33(5)6/h16-23,30-33,43-44,46-47H,13-15,24-29H2,1-12H3,(H,54,58)(H,55,59)(H,56,60)/t43-,44-,46-,47-/m1/s1.
What are the key properties of (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide?
(2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide has a molecular weight of 852.17 g/mol, XLogP of 9.15, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-N-[(1S)-1-[4-[4-[4-[2-[(1S)-1-[[(2R)-2-ethoxy-7-methyl-4-oxooctanoyl]amino]-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-N'-(2-methylpropyl)butanediamide is sourced from PubChem (CID 149088414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).