[4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide)

C58H88N6O12 — CID 165054154

IUPAC[4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide)
SMILESCCCC[C@H](CC)CC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](N)C(C)C)cc1)C(C)(C)c1ccccc1)C(C)(C)C.O=C=O.O=C=O
InChIInChI=1S/C56H88N6O8.2CO2/c1-15-17-22-39(16-2)32-46(63)38(7)31-45(36(3)4)61(13)52(67)44(55(8,9)10)34-48(65)50(56(11,12)42-24-19-18-20-25-42)62(14)54(69)70-35-40-26-28-43(29-27-40)60-51(66)41(23-21-30-59-53(58)68)33-47(64)49(57)37(5)6;2*2-1-3/h18-20,24-29,31,36-37,39,41,44-45,49-50H,15-17,21-23,30,32-35,57H2,1-14H3,(H,60,66)(H3,58,59,68);;/b38-31+;;/t39-,41+,44+,45+,49-,50+;;/m0../s1
InChIKeyQDGCZBXFLLWBRE-PGTSIKAASA-N
MW1061.37 g/mol
LogP8.61
Rot. Bonds29

About [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide)

[4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide) (PubChem CID 165054154) has the molecular formula C58H88N6O12 and a molecular weight of 1061.37 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide).

Molecular Properties

Compound Name[4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide)
PubChem CID165054154
Molecular FormulaC58H88N6O12
Molecular Weight1061.37 g/mol
Exact Mass1060.65
IUPAC Name[4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide)
SMILESCCCC[C@H](CC)CC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](N)C(C)C)cc1)C(C)(C)c1ccccc1)C(C)(C)C.O=C=O.O=C=O
InChIInChI=1S/C56H88N6O8.2CO2/c1-15-17-22-39(16-2)32-46(63)38(7)31-45(36(3)4)61(13)52(67)44(55(8,9)10)34-48(65)50(56(11,12)42-24-19-18-20-25-42)62(14)54(69)70-35-40-26-28-43(29-27-40)60-51(66)41(23-21-30-59-53(58)68)33-47(64)49(57)37(5)6;2*2-1-3/h18-20,24-29,31,36-37,39,41,44-45,49-50H,15-17,21-23,30,32-35,57H2,1-14H3,(H,60,66)(H3,58,59,68);;/b38-31+;;/t39-,41+,44+,45+,49-,50+;;/m0../s1
InChIKeyQDGCZBXFLLWBRE-PGTSIKAASA-N
XLogP8.61
TPSA279.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.37
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide) 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

methyl (2S)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoate
CID 165007276
(2R)-2-[[(2R)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 154937806
[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
(2R)-2-[[(E,4S)-4-[[(2S)-2-[(3S)-3-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2-methyl-4-oxo-2-phenylazetidin-1-yl]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
CID 137496071
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate
CID 158246894
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 118203506
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-[[4-[1-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]cyclopropyl]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxo-3-phenylbutan-2-yl]-N-methylcarbamate
CID 140768857
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 130365549

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide)?
The IUPAC name of [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide) (CID 165054154) is [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide).
What is the SMILES notation for [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide)?
The canonical SMILES for [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide) is CCCC[C@H](CC)CC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](N)C(C)C)cc1)C(C)(C)c1ccccc1)C(C)(C)C.O=C=O.O=C=O.
What is the InChIKey of [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide)?
The InChIKey is QDGCZBXFLLWBRE-PGTSIKAASA-N. The full InChI is InChI=1S/C56H88N6O8.2CO2/c1-15-17-22-39(16-2)32-46(63)38(7)31-45(36(3)4)61(13)52(67)44(55(8,9)10)34-48(65)50(56(11,12)42-24-19-18-20-25-42)62(14)54(69)70-35-40-26-28-43(29-27-40)60-51(66)41(23-21-30-59-53(58)68)33-47(64)49(57)37(5)6;2*2-1-3/h18-20,24-29,31,36-37,39,41,44-45,49-50H,15-17,21-23,30,32-35,57H2,1-14H3,(H,60,66)(H3,58,59,68);;/b38-31+;;/t39-,41+,44+,45+,49-,50+;;/m0../s1.
What are the key properties of [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide)?
[4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide) has a molecular weight of 1061.37 g/mol, XLogP of 8.61, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(E,3S,8S)-8-ethyl-2,5-dimethyl-6-oxododec-4-en-3-yl]-methylcarbamoyl]-2,7,7-trimethyl-4-oxo-2-phenyloctan-3-yl]-N-methylcarbamate;bis(carbon dioxide) is sourced from PubChem (CID 165054154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).