benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate

C41H47N4O7P — CID 54022629

IUPACbenzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOP(=O)(OC)C(CCN1Cc2cccc3cccc(c23)C1=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C41H47N4O7P/c1-27(2)22-35(39(46)44-36(41(48)52-26-28-12-6-5-7-13-28)23-31-24-42-34-19-9-8-17-32(31)34)43-37(53(49,50-3)51-4)20-21-45-25-30-16-10-14-29-15-11-18-33(38(29)30)40(45)47/h5-19,24,27,35-37,42-43H,20-23,25-26H2,1-4H3,(H,44,46)/t35-,36-,37?/m0/s1
InChIKeyKZZCOYFAWKTXKC-JTTVYFNNSA-N
MW738.82 g/mol
LogP6.95
Rot. Bonds17

About benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 54022629) has the molecular formula C41H47N4O7P and a molecular weight of 738.82 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID54022629
Molecular FormulaC41H47N4O7P
Molecular Weight738.82 g/mol
Exact Mass738.32
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOP(=O)(OC)C(CCN1Cc2cccc3cccc(c23)C1=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C41H47N4O7P/c1-27(2)22-35(39(46)44-36(41(48)52-26-28-12-6-5-7-13-28)23-31-24-42-34-19-9-8-17-32(31)34)43-37(53(49,50-3)51-4)20-21-45-25-30-16-10-14-29-15-11-18-33(38(29)30)40(45)47/h5-19,24,27,35-37,42-43H,20-23,25-26H2,1-4H3,(H,44,46)/t35-,36-,37?/m0/s1
InChIKeyKZZCOYFAWKTXKC-JTTVYFNNSA-N
XLogP6.95
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.82
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[1-bis(phenylmethoxy)phosphoryl-3-phenylpropyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18658486
benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 87736154
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 18949369
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(3-phenyl-1-phosphonopropyl)amino]pentanoyl]amino]propanoic acid
CID 10346429
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate
CID 42648916
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(1-phosphonobutylamino)pentanoyl]amino]propanoic acid
CID 15221210
tert-butyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoate
CID 22847943

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 54022629) is benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate is COP(=O)(OC)C(CCN1Cc2cccc3cccc(c23)C1=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is KZZCOYFAWKTXKC-JTTVYFNNSA-N. The full InChI is InChI=1S/C41H47N4O7P/c1-27(2)22-35(39(46)44-36(41(48)52-26-28-12-6-5-7-13-28)23-31-24-42-34-19-9-8-17-32(31)34)43-37(53(49,50-3)51-4)20-21-45-25-30-16-10-14-29-15-11-18-33(38(29)30)40(45)47/h5-19,24,27,35-37,42-43H,20-23,25-26H2,1-4H3,(H,44,46)/t35-,36-,37?/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 738.82 g/mol, XLogP of 6.95, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[1-dimethoxyphosphoryl-3-(3-oxo-1H-benzo[de]isoquinolin-2-yl)propyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 54022629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).