benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate

C49H67N4O8P — CID 58560505

IUPACbenzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate
SMILESCC(C)[C@H](CC(=O)[C@@H](CCC/N=C(/N)CP(C)C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C49H67N4O8P/c1-33(2)40(47(57)60-30-34-18-9-8-10-19-34)29-43(54)42(25-17-27-51-44(50)32-62(6)7)53-46(56)35(20-15-16-26-52-48(58)61-49(3,4)5)28-45(55)59-31-41-38-23-13-11-21-36(38)37-22-12-14-24-39(37)41/h8-14,18-19,21-24,33,35,40-42H,15-17,20,25-32H2,1-7H3,(H2,50,51)(H,52,58)(H,53,56)/t35-,40-,42+/m0/s1
InChIKeyMOQGFAXBGUYSOI-HVSWJOKLSA-N
MW871.07 g/mol
LogP8.38
Rot. Bonds24

About benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate

benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate (PubChem CID 58560505) has the molecular formula C49H67N4O8P and a molecular weight of 871.07 g/mol. Its IUPAC name is benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate.

Molecular Properties

Compound Namebenzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate
PubChem CID58560505
Molecular FormulaC49H67N4O8P
Molecular Weight871.07 g/mol
Exact Mass870.47
IUPAC Namebenzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate
SMILESCC(C)[C@H](CC(=O)[C@@H](CCC/N=C(/N)CP(C)C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C49H67N4O8P/c1-33(2)40(47(57)60-30-34-18-9-8-10-19-34)29-43(54)42(25-17-27-51-44(50)32-62(6)7)53-46(56)35(20-15-16-26-52-48(58)61-49(3,4)5)28-45(55)59-31-41-38-23-13-11-21-36(38)37-22-12-14-24-39(37)41/h8-14,18-19,21-24,33,35,40-42H,15-17,20,25-32H2,1-7H3,(H2,50,51)(H,52,58)(H,53,56)/t35-,40-,42+/m0/s1
InChIKeyMOQGFAXBGUYSOI-HVSWJOKLSA-N
XLogP8.38
TPSA175.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.07
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 59575430
benzyl (2S,5R)-5-amino-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-4-oxo-2-propan-2-yloctanoate
CID 58560416
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
(2R,5S)-5-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxo-6-phenylhexanoic acid
CID 158609147
(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 176768941
tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 135353468
2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166789897
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 102531343
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;benzyl 3-[(4R,7R)-8-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-7-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctyl]imino-3-(phenylmethoxycarbonylamino)propanoate;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[3-oxo-3-phenylmethoxy-1-(phenylmethoxycarbonylamino)propylidene]amino]pentanoic acid
CID 159700958
tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
CID 166964581

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate?
The IUPAC name of benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate (CID 58560505) is benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate.
What is the SMILES notation for benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate?
The canonical SMILES for benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate is CC(C)[C@H](CC(=O)[C@@H](CCC/N=C(/N)CP(C)C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate?
The InChIKey is MOQGFAXBGUYSOI-HVSWJOKLSA-N. The full InChI is InChI=1S/C49H67N4O8P/c1-33(2)40(47(57)60-30-34-18-9-8-10-19-34)29-43(54)42(25-17-27-51-44(50)32-62(6)7)53-46(56)35(20-15-16-26-52-48(58)61-49(3,4)5)28-45(55)59-31-41-38-23-13-11-21-36(38)37-22-12-14-24-39(37)41/h8-14,18-19,21-24,33,35,40-42H,15-17,20,25-32H2,1-7H3,(H2,50,51)(H,52,58)(H,53,56)/t35-,40-,42+/m0/s1.
What are the key properties of benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate?
benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate has a molecular weight of 871.07 g/mol, XLogP of 8.38, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-8-[(1-amino-2-dimethylphosphanylethylidene)amino]-5-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-oxo-2-propan-2-yloctanoate is sourced from PubChem (CID 58560505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).