methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate

C41H60N6O7 — CID 159488830

IUPACmethyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate
SMILESCNC(=O)NC1CCN(C(=O)[C@@H](CCCCNC(=O)OC)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C41H60N6O7/c1-28(2)23-35(46-38(50)32(24-29-13-7-5-8-14-29)27-36(48)34(42)25-30-15-9-6-10-16-30)37(49)26-31(17-11-12-20-44-41(53)54-4)39(51)47-21-18-33(19-22-47)45-40(52)43-3/h5-10,13-16,28,31-35H,11-12,17-27,42H2,1-4H3,(H,44,53)(H,46,50)(H2,43,45,52)/t31-,32-,34+,35+/m0/s1
InChIKeyOJBGSYJOIQEIGT-KEHIZUOFSA-N
MW748.97 g/mol
LogP3.93
Rot. Bonds21

About methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate

methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate (PubChem CID 159488830) has the molecular formula C41H60N6O7 and a molecular weight of 748.97 g/mol. Its IUPAC name is methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate
PubChem CID159488830
Molecular FormulaC41H60N6O7
Molecular Weight748.97 g/mol
Exact Mass748.45
IUPAC Namemethyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate
SMILESCNC(=O)NC1CCN(C(=O)[C@@H](CCCCNC(=O)OC)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C41H60N6O7/c1-28(2)23-35(46-38(50)32(24-29-13-7-5-8-14-29)27-36(48)34(42)25-30-15-9-6-10-16-30)37(49)26-31(17-11-12-20-44-41(53)54-4)39(51)47-21-18-33(19-22-47)45-40(52)43-3/h5-10,13-16,28,31-35H,11-12,17-27,42H2,1-4H3,(H,44,53)(H,46,50)(H2,43,45,52)/t31-,32-,34+,35+/m0/s1
InChIKeyOJBGSYJOIQEIGT-KEHIZUOFSA-N
XLogP3.93
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.97
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(cyclopropylcarbamoylamino)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158188350
N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146368271
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265311
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158255147
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[4-(1,3-dihydroxypropan-2-ylamino)butyl]-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 159765907
(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
CID 58265273
(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
CID 58265354
7-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-N-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 158408412
tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 161160553
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265278
propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 159089384
1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid
CID 161257303

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate?
The IUPAC name of methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate (CID 159488830) is methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate.
What is the SMILES notation for methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate?
The canonical SMILES for methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate is CNC(=O)NC1CCN(C(=O)[C@@H](CCCCNC(=O)OC)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate?
The InChIKey is OJBGSYJOIQEIGT-KEHIZUOFSA-N. The full InChI is InChI=1S/C41H60N6O7/c1-28(2)23-35(46-38(50)32(24-29-13-7-5-8-14-29)27-36(48)34(42)25-30-15-9-6-10-16-30)37(49)26-31(17-11-12-20-44-41(53)54-4)39(51)47-21-18-33(19-22-47)45-40(52)43-3/h5-10,13-16,28,31-35H,11-12,17-27,42H2,1-4H3,(H,44,53)(H,46,50)(H2,43,45,52)/t31-,32-,34+,35+/m0/s1.
What are the key properties of methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate?
methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate has a molecular weight of 748.97 g/mol, XLogP of 3.93, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate is sourced from PubChem (CID 159488830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).