benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate

C46H58N4O7 — CID 126714815

IUPACbenzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate
SMILESCC[C@H](C)[C@H](NC(=O)CC[C@H](Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc2ccccc2c1)C(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C46H58N4O7/c1-7-32(6)43(45(54)50-42(31(4)5)46(55)57-28-34-18-12-9-13-19-34)48-39(51)25-23-37(26-33-16-10-8-11-17-33)47-44(53)41(30(2)3)49-40(52)29-56-38-24-22-35-20-14-15-21-36(35)27-38/h8-22,24,27,30-32,37,41-43H,7,23,25-26,28-29H2,1-6H3,(H,47,53)(H,48,51)(H,49,52)(H,50,54)/t32-,37+,41?,42?,43-/m0/s1
InChIKeySHHUNBNUYDWSIG-AJTMHWLISA-N
MW778.99 g/mol
LogP6.28
Rot. Bonds21

About benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate

benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate (PubChem CID 126714815) has the molecular formula C46H58N4O7 and a molecular weight of 778.99 g/mol. Its IUPAC name is benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate
PubChem CID126714815
Molecular FormulaC46H58N4O7
Molecular Weight778.99 g/mol
Exact Mass778.43
IUPAC Namebenzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate
SMILESCC[C@H](C)[C@H](NC(=O)CC[C@H](Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc2ccccc2c1)C(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C46H58N4O7/c1-7-32(6)43(45(54)50-42(31(4)5)46(55)57-28-34-18-12-9-13-19-34)48-39(51)25-23-37(26-33-16-10-8-11-17-33)47-44(53)41(30(2)3)49-40(52)29-56-38-24-22-35-20-14-15-21-36(35)27-38/h8-22,24,27,30-32,37,41-43H,7,23,25-26,28-29H2,1-6H3,(H,47,53)(H,48,51)(H,49,52)(H,50,54)/t32-,37+,41?,42?,43-/m0/s1
InChIKeySHHUNBNUYDWSIG-AJTMHWLISA-N
XLogP6.28
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.99
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 73058337
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 72734523
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 129035635
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-(4-phenylbutanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 126714867
[3-methyl-1-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-1-oxobutan-2-yl]urea
CID 167987690
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90070539
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 123810124
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
2-naphthalen-2-yloxy-N-pentan-3-ylacetamide
CID 24951700
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 73056859
benzyl N-[(2-naphthalen-2-yloxyacetyl)amino]carbamate
CID 4935803
4-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylpentanoic acid
CID 120546662

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate?
The IUPAC name of benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate (CID 126714815) is benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate.
What is the SMILES notation for benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate?
The canonical SMILES for benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate is CC[C@H](C)[C@H](NC(=O)CC[C@H](Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc2ccccc2c1)C(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate?
The InChIKey is SHHUNBNUYDWSIG-AJTMHWLISA-N. The full InChI is InChI=1S/C46H58N4O7/c1-7-32(6)43(45(54)50-42(31(4)5)46(55)57-28-34-18-12-9-13-19-34)48-39(51)25-23-37(26-33-16-10-8-11-17-33)47-44(53)41(30(2)3)49-40(52)29-56-38-24-22-35-20-14-15-21-36(35)27-38/h8-22,24,27,30-32,37,41-43H,7,23,25-26,28-29H2,1-6H3,(H,47,53)(H,48,51)(H,49,52)(H,50,54)/t32-,37+,41?,42?,43-/m0/s1.
What are the key properties of benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate?
benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate has a molecular weight of 778.99 g/mol, XLogP of 6.28, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate is sourced from PubChem (CID 126714815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).