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

C38H55N5O9 — CID 165007276

IUPACmethyl (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
SMILESCOC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1)C(C)(C)c1ccccc1
InChIInChI=1S/C38H55N5O9/c1-24(2)30(42-35(48)52-37(3,4)5)29(44)22-26(14-13-21-40-34(39)47)32(45)41-28-19-17-25(18-20-28)23-51-36(49)43(8)31(33(46)50-9)38(6,7)27-15-11-10-12-16-27/h10-12,15-20,24,26,30-31H,13-14,21-23H2,1-9H3,(H,41,45)(H,42,48)(H3,39,40,47)/t26-,30+,31-/m1/s1
InChIKeyJDNSLWJTUOQTCO-SATCGAIXSA-N
MW725.88 g/mol
LogP5.29
Rot. Bonds17

About 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

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 (PubChem CID 165007276) has the molecular formula C38H55N5O9 and a molecular weight of 725.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID165007276
Molecular FormulaC38H55N5O9
Molecular Weight725.88 g/mol
Exact Mass725.40
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1)C(C)(C)c1ccccc1
InChIInChI=1S/C38H55N5O9/c1-24(2)30(42-35(48)52-37(3,4)5)29(44)22-26(14-13-21-40-34(39)47)32(45)41-28-19-17-25(18-20-28)23-51-36(49)43(8)31(33(46)50-9)38(6,7)27-15-11-10-12-16-27/h10-12,15-20,24,26,30-31H,13-14,21-23H2,1-9H3,(H,41,45)(H,42,48)(H3,39,40,47)/t26-,30+,31-/m1/s1
InChIKeyJDNSLWJTUOQTCO-SATCGAIXSA-N
XLogP5.29
TPSA195.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.88
LogP ≤ 55.29
H-Bond Donors ≤ 54
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'}

Analyze 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 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

(2S)-2-[[4-[[(2R,5S)-2,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methyl-3-phenylbutanoic acid
CID 159808439
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
[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-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
[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
[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147351584
[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
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
CID 158907130
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1)C(C)(C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is JDNSLWJTUOQTCO-SATCGAIXSA-N. The full InChI is InChI=1S/C38H55N5O9/c1-24(2)30(42-35(48)52-37(3,4)5)29(44)22-26(14-13-21-40-34(39)47)32(45)41-28-19-17-25(18-20-28)23-51-36(49)43(8)31(33(46)50-9)38(6,7)27-15-11-10-12-16-27/h10-12,15-20,24,26,30-31H,13-14,21-23H2,1-9H3,(H,41,45)(H,42,48)(H3,39,40,47)/t26-,30+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 725.88 g/mol, XLogP of 5.29, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165007276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).