2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate

C40H53N5O7 — CID 57183501

IUPAC2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate
SMILESCCC(C)COC(=O)C(O)(CCCC(C)C)NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C40H53N5O7/c1-6-28(4)24-51-38(48)40(50,21-13-14-27(2)3)43-36(46)34(42-39(49)52-25-30-15-8-7-9-16-30)22-32-23-44(37(47)29(5)41)26-45(32)35-20-12-18-31-17-10-11-19-33(31)35/h7-12,15-20,23,27-29,34,50H,6,13-14,21-22,24-26,41H2,1-5H3,(H,42,49)(H,43,46)/t28?,29-,34-,40?/m0/s1
InChIKeyCCOWSWINTHQVRB-HISSCHKVSA-N
MW715.89 g/mol
LogP5.54
Rot. Bonds17

About 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate

2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate (PubChem CID 57183501) has the molecular formula C40H53N5O7 and a molecular weight of 715.89 g/mol. Its IUPAC name is 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Name2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate
PubChem CID57183501
Molecular FormulaC40H53N5O7
Molecular Weight715.89 g/mol
Exact Mass715.39
IUPAC Name2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate
SMILESCCC(C)COC(=O)C(O)(CCCC(C)C)NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C40H53N5O7/c1-6-28(4)24-51-38(48)40(50,21-13-14-27(2)3)43-36(46)34(42-39(49)52-25-30-15-8-7-9-16-30)22-32-23-44(37(47)29(5)41)26-45(32)35-20-12-18-31-17-10-11-19-33(31)35/h7-12,15-20,23,27-29,34,50H,6,13-14,21-22,24-26,41H2,1-5H3,(H,42,49)(H,43,46)/t28?,29-,34-,40?/m0/s1
InChIKeyCCOWSWINTHQVRB-HISSCHKVSA-N
XLogP5.54
TPSA163.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.89
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate with MolForge

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Related Compounds

ethyl 2-[[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-5-methylheptanoate
CID 56637634
benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57213756
benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-[2-(1-benzylpiperidin-4-yl)ethylamino]-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57238444
benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57241853
benzyl N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[2-(4-phenylbutanoyl)hydrazinyl]heptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 57007799
(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-2-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 57153965
2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735094
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 N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845
benzyl N-[(2S)-1-[[(2S,4S,5S)-6-amino-5-hydroxy-7-(2-methylbutylamino)-4-(2-methylpropyl)-3,7-dioxo-1-(1,3-thiazolidin-4-yl)heptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70493141
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate?
The IUPAC name of 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate (CID 57183501) is 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate.
What is the SMILES notation for 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate?
The canonical SMILES for 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate is CCC(C)COC(=O)C(O)(CCCC(C)C)NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate?
The InChIKey is CCOWSWINTHQVRB-HISSCHKVSA-N. The full InChI is InChI=1S/C40H53N5O7/c1-6-28(4)24-51-38(48)40(50,21-13-14-27(2)3)43-36(46)34(42-39(49)52-25-30-15-8-7-9-16-30)22-32-23-44(37(47)29(5)41)26-45(32)35-20-12-18-31-17-10-11-19-33(31)35/h7-12,15-20,23,27-29,34,50H,6,13-14,21-22,24-26,41H2,1-5H3,(H,42,49)(H,43,46)/t28?,29-,34-,40?/m0/s1.
What are the key properties of 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate?
2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate has a molecular weight of 715.89 g/mol, XLogP of 5.54, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 2-[[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-6-methylheptanoate is sourced from PubChem (CID 57183501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).