tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate

C58H102N4O9 — CID 134231627

IUPACtert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccc(OC)cc12)OCCCCCCCCCCCCCC
InChIInChI=1S/C58H102N4O9/c1-10-12-14-16-18-20-22-24-26-28-30-34-40-68-46-49(69-41-35-31-29-27-25-23-21-19-17-15-13-11-2)44-60-54(64)51(36-32-33-39-59-55(65)70-57(3,4)5)61-53(63)42-47-45-62(56(66)71-58(6,7)8)52-38-37-48(67-9)43-50(47)52/h37-38,43,45,49,51H,10-36,39-42,44,46H2,1-9H3,(H,59,65)(H,60,64)(H,61,63)/t49?,51-/m0/s1
InChIKeyOOBUVDCEOVOSHW-UBWQTPNHSA-N
MW999.47 g/mol
LogP14.08
Rot. Bonds41

About tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate

tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate (PubChem CID 134231627) has the molecular formula C58H102N4O9 and a molecular weight of 999.47 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate
PubChem CID134231627
Molecular FormulaC58H102N4O9
Molecular Weight999.47 g/mol
Exact Mass998.76
IUPAC Nametert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccc(OC)cc12)OCCCCCCCCCCCCCC
InChIInChI=1S/C58H102N4O9/c1-10-12-14-16-18-20-22-24-26-28-30-34-40-68-46-49(69-41-35-31-29-27-25-23-21-19-17-15-13-11-2)44-60-54(64)51(36-32-33-39-59-55(65)70-57(3,4)5)61-53(63)42-47-45-62(56(66)71-58(6,7)8)52-38-37-48(67-9)43-50(47)52/h37-38,43,45,49,51H,10-36,39-42,44,46H2,1-9H3,(H,59,65)(H,60,64)(H,61,63)/t49?,51-/m0/s1
InChIKeyOOBUVDCEOVOSHW-UBWQTPNHSA-N
XLogP14.08
TPSA155.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.47
LogP ≤ 514.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-[2,3-di(tetradecoxy)propylamino]-3-oxopropyl]carbamate
CID 134242426
tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 134242248
tert-butyl N-[5-(naphthalen-2-ylmethylamino)-6-oxohexyl]carbamate;N-methyl-2,3-di(tetradecoxy)propan-1-amine
CID 142283968
8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pentoxyoctanoic acid
CID 175420723
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
CID 118612061
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
tert-butyl N-[5-[bis(4-methoxyphenyl)methoxy]pentyl]carbamate
CID 44598010
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 134242249
(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
CID 134231468

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate (CID 134231627) is tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate is CCCCCCCCCCCCCCOCC(CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccc(OC)cc12)OCCCCCCCCCCCCCC.
What is the InChIKey of tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate?
The InChIKey is OOBUVDCEOVOSHW-UBWQTPNHSA-N. The full InChI is InChI=1S/C58H102N4O9/c1-10-12-14-16-18-20-22-24-26-28-30-34-40-68-46-49(69-41-35-31-29-27-25-23-21-19-17-15-13-11-2)44-60-54(64)51(36-32-33-39-59-55(65)70-57(3,4)5)61-53(63)42-47-45-62(56(66)71-58(6,7)8)52-38-37-48(67-9)43-50(47)52/h37-38,43,45,49,51H,10-36,39-42,44,46H2,1-9H3,(H,59,65)(H,60,64)(H,61,63)/t49?,51-/m0/s1.
What are the key properties of tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate?
tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate has a molecular weight of 999.47 g/mol, XLogP of 14.08, 41 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 134231627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).