benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate

C37H48N4O7 — CID 10484490

IUPACbenzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H48N4O7/c1-7-8-21-31(41(6)36(46)48-37(2,3)4)35(45)40-30(23-32(42)47-24-25-15-10-9-11-16-25)34(44)39-29(33(43)38-5)22-27-19-14-18-26-17-12-13-20-28(26)27/h9-20,29-31H,7-8,21-24H2,1-6H3,(H,38,43)(H,39,44)(H,40,45)/t29-,30-,31-/m0/s1
InChIKeyBVZUXZVIOZPEBG-CHQNGUEUSA-N
MW660.81 g/mol
LogP4.66
Rot. Bonds15

About benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate

benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate (PubChem CID 10484490) has the molecular formula C37H48N4O7 and a molecular weight of 660.81 g/mol. Its IUPAC name is benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate
PubChem CID10484490
Molecular FormulaC37H48N4O7
Molecular Weight660.81 g/mol
Exact Mass660.35
IUPAC Namebenzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H48N4O7/c1-7-8-21-31(41(6)36(46)48-37(2,3)4)35(45)40-30(23-32(42)47-24-25-15-10-9-11-16-25)34(44)39-29(33(43)38-5)22-27-19-14-18-26-17-12-13-20-28(26)27/h9-20,29-31H,7-8,21-24H2,1-6H3,(H,38,43)(H,39,44)(H,40,45)/t29-,30-,31-/m0/s1
InChIKeyBVZUXZVIOZPEBG-CHQNGUEUSA-N
XLogP4.66
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.81
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoate
CID 10701231
(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 118719290
benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate
CID 54393598
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-6-methyl-2,3-dioxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 10461222
benzyl (3S)-4-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]-4-oxobutanoate
CID 10010733
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041348
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate (CID 10484490) is benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate is CCCC[C@@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NC)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate?
The InChIKey is BVZUXZVIOZPEBG-CHQNGUEUSA-N. The full InChI is InChI=1S/C37H48N4O7/c1-7-8-21-31(41(6)36(46)48-37(2,3)4)35(45)40-30(23-32(42)47-24-25-15-10-9-11-16-25)34(44)39-29(33(43)38-5)22-27-19-14-18-26-17-12-13-20-28(26)27/h9-20,29-31H,7-8,21-24H2,1-6H3,(H,38,43)(H,39,44)(H,40,45)/t29-,30-,31-/m0/s1.
What are the key properties of benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate?
benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate has a molecular weight of 660.81 g/mol, XLogP of 4.66, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 10484490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).