N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide

C37H62N4O5 — CID 155404393

IUPACN-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
SMILESCC[C@@H](C)[C@H](CCC(=O)N1CCCC1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)Cc1ccccc1)N(C)C(=O)C(NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C37H62N4O5/c1-11-26(6)30(40(9)37(45)34(25(4)5)39-32(42)22-24(2)3)19-20-33(43)41-21-15-18-31(41)35(46-10)28(8)36(44)38-27(7)23-29-16-13-12-14-17-29/h12-14,16-17,24-28,30-31,34-35H,11,15,18-23H2,1-10H3,(H,38,44)(H,39,42)/t26-,27+,28+,30+,31?,34?,35+/m1/s1
InChIKeyHIZLHWFHYIQTJK-MMBCANSZSA-N
MW642.93 g/mol
LogP5.22
Rot. Bonds18

About N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide

N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide (PubChem CID 155404393) has the molecular formula C37H62N4O5 and a molecular weight of 642.93 g/mol. Its IUPAC name is N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide.

Molecular Properties

Compound NameN-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
PubChem CID155404393
Molecular FormulaC37H62N4O5
Molecular Weight642.93 g/mol
Exact Mass642.47
IUPAC NameN-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide
SMILESCC[C@@H](C)[C@H](CCC(=O)N1CCCC1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)Cc1ccccc1)N(C)C(=O)C(NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C37H62N4O5/c1-11-26(6)30(40(9)37(45)34(25(4)5)39-32(42)22-24(2)3)19-20-33(43)41-21-15-18-31(41)35(46-10)28(8)36(44)38-27(7)23-29-16-13-12-14-17-29/h12-14,16-17,24-28,30-31,34-35H,11,15,18-23H2,1-10H3,(H,38,44)(H,39,42)/t26-,27+,28+,30+,31?,34?,35+/m1/s1
InChIKeyHIZLHWFHYIQTJK-MMBCANSZSA-N
XLogP5.22
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide with MolForge

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Related Compounds

N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide
CID 139379148
2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide
CID 170377351
3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 155215709
N-[1-[[1-[2-[3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123915926
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118594377
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl(4-methylpentanoyl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 154980630
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 56841603
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 166697471
[(2R)-1-[[(2R)-1-[[(3S,4R)-3-methoxy-1-[(2R)-2-[(1S,2S)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 137403525
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 71571313
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 68553041

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide?
The IUPAC name of N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide (CID 155404393) is N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide.
What is the SMILES notation for N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide?
The canonical SMILES for N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide is CC[C@@H](C)[C@H](CCC(=O)N1CCCC1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)Cc1ccccc1)N(C)C(=O)C(NC(=O)CC(C)C)C(C)C.
What is the InChIKey of N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide?
The InChIKey is HIZLHWFHYIQTJK-MMBCANSZSA-N. The full InChI is InChI=1S/C37H62N4O5/c1-11-26(6)30(40(9)37(45)34(25(4)5)39-32(42)22-24(2)3)19-20-33(43)41-21-15-18-31(41)35(46-10)28(8)36(44)38-27(7)23-29-16-13-12-14-17-29/h12-14,16-17,24-28,30-31,34-35H,11,15,18-23H2,1-10H3,(H,38,44)(H,39,42)/t26-,27+,28+,30+,31?,34?,35+/m1/s1.
What are the key properties of N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide?
N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide has a molecular weight of 642.93 g/mol, XLogP of 5.22, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-1-[2-[(1S,2S)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(3-methylbutanoylamino)butanamide is sourced from PubChem (CID 155404393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).