methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C41H46N4O7 — CID 164606640

IUPACmethyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3cc(OC)ccc23)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC1CC1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H46N4O7/c1-23(2)19-35-38-31(30-16-15-25(50-3)20-34(30)43-38)21-36(40(48)51-4)45(35)39(47)33(17-18-37(46)42-24-13-14-24)44-41(49)52-22-32-28-11-7-5-9-26(28)27-10-6-8-12-29(27)32/h5-12,15-16,20,23-24,32-33,35-36,43H,13-14,17-19,21-22H2,1-4H3,(H,42,46)(H,44,49)/t33-,35-,36-/m0/s1
InChIKeyWCBXZHJFNURRNY-QBDOPFNQSA-N
MW706.84 g/mol
LogP6.16
Rot. Bonds12

About methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 164606640) has the molecular formula C41H46N4O7 and a molecular weight of 706.84 g/mol. Its IUPAC name is methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID164606640
Molecular FormulaC41H46N4O7
Molecular Weight706.84 g/mol
Exact Mass706.34
IUPAC Namemethyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3cc(OC)ccc23)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC1CC1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H46N4O7/c1-23(2)19-35-38-31(30-16-15-25(50-3)20-34(30)43-38)21-36(40(48)51-4)45(35)39(47)33(17-18-37(46)42-24-13-14-24)44-41(49)52-22-32-28-11-7-5-9-26(28)27-10-6-8-12-29(27)32/h5-12,15-16,20,23-24,32-33,35-36,43H,13-14,17-19,21-22H2,1-4H3,(H,42,46)(H,44,49)/t33-,35-,36-/m0/s1
InChIKeyWCBXZHJFNURRNY-QBDOPFNQSA-N
XLogP6.16
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

N-butan-2-yl-2-formyl-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 155330232
methyl (1S,3S)-1-butyl-2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 139247434
methyl (2S)-5-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 167321881
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763
9H-fluoren-9-ylmethyl N-[6-(2,6-dioxoheptan-3-ylamino)-2,6-dioxohexan-3-yl]carbamate
CID 165091322
tert-butyl (2S)-5-[[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 101230545
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate
CID 138478651
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 67333230
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 164606640) is methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3cc(OC)ccc23)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC1CC1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is WCBXZHJFNURRNY-QBDOPFNQSA-N. The full InChI is InChI=1S/C41H46N4O7/c1-23(2)19-35-38-31(30-16-15-25(50-3)20-34(30)43-38)21-36(40(48)51-4)45(35)39(47)33(17-18-37(46)42-24-13-14-24)44-41(49)52-22-32-28-11-7-5-9-26(28)27-10-6-8-12-29(27)32/h5-12,15-16,20,23-24,32-33,35-36,43H,13-14,17-19,21-22H2,1-4H3,(H,42,46)(H,44,49)/t33-,35-,36-/m0/s1.
What are the key properties of methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 706.84 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-2-[(2S)-5-(cyclopropylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]-7-methoxy-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 164606640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).