3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide

C52H70N10O11 — CID 15965946

IUPAC3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide
SMILESCC1(C)NC(=O)[C@H](CCCCNC(=O)C2OC2C(=O)NCCCC[C@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)C(C)(C)NC2=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C52H70N10O11/c1-51(2)49(71)57-35(29-31-17-7-5-8-18-31)47(69)61-27-15-23-37(61)43(65)55-33(41(63)59-51)21-11-13-25-53-45(67)39-40(73-39)46(68)54-26-14-12-22-34-42(64)60-52(3,4)50(72)58-36(30-32-19-9-6-10-20-32)48(70)62-28-16-24-38(62)44(66)56-34/h5-10,17-20,33-40H,11-16,21-30H2,1-4H3,(H,53,67)(H,54,68)(H,55,65)(H,56,66)(H,57,71)(H,58,72)(H,59,63)(H,60,64)/t33-,34+,35-,36-,37+,38+,39?,40?/m0/s1
InChIKeyVCWHIUGRLXJFHD-JLLIFMDQSA-N
MW1011.19 g/mol
LogP-0.45
Rot. Bonds16

About 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide

3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide (PubChem CID 15965946) has the molecular formula C52H70N10O11 and a molecular weight of 1011.19 g/mol. Its IUPAC name is 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide
PubChem CID15965946
Molecular FormulaC52H70N10O11
Molecular Weight1011.19 g/mol
Exact Mass1010.52
IUPAC Name3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide
SMILESCC1(C)NC(=O)[C@H](CCCCNC(=O)C2OC2C(=O)NCCCC[C@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)C(C)(C)NC2=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C52H70N10O11/c1-51(2)49(71)57-35(29-31-17-7-5-8-18-31)47(69)61-27-15-23-37(61)43(65)55-33(41(63)59-51)21-11-13-25-53-45(67)39-40(73-39)46(68)54-26-14-12-22-34-42(64)60-52(3,4)50(72)58-36(30-32-19-9-6-10-20-32)48(70)62-28-16-24-38(62)44(66)56-34/h5-10,17-20,33-40H,11-16,21-30H2,1-4H3,(H,53,67)(H,54,68)(H,55,65)(H,56,66)(H,57,71)(H,58,72)(H,59,63)(H,60,64)/t33-,34+,35-,36-,37+,38+,39?,40?/m0/s1
InChIKeyVCWHIUGRLXJFHD-JLLIFMDQSA-N
XLogP-0.45
TPSA285.95 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide 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

2-N,3-N-bis[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide
CID 10011260
N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide
CID 10257314
(3R,9R)-3-benzyl-6,6-dimethyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 89024661
(3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 170997003
3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167994628
[(2S)-8-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] acetate
CID 71762135
N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide
CID 46915156
4-[(6R,9S,12R)-3,6-dibenzyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
CID 58726080
benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
CID 44542738
4-[(6S,9S,12R)-3-benzyl-6-methyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl benzoate
CID 58726049
4-[(3S,6R,9S,12R)-3-benzyl-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
CID 58726465
(3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 58726186

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide?
The IUPAC name of 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide (CID 15965946) is 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide?
The canonical SMILES for 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide is CC1(C)NC(=O)[C@H](CCCCNC(=O)C2OC2C(=O)NCCCC[C@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)C(C)(C)NC2=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide?
The InChIKey is VCWHIUGRLXJFHD-JLLIFMDQSA-N. The full InChI is InChI=1S/C52H70N10O11/c1-51(2)49(71)57-35(29-31-17-7-5-8-18-31)47(69)61-27-15-23-37(61)43(65)55-33(41(63)59-51)21-11-13-25-53-45(67)39-40(73-39)46(68)54-26-14-12-22-34-42(64)60-52(3,4)50(72)58-36(30-32-19-9-6-10-20-32)48(70)62-28-16-24-38(62)44(66)56-34/h5-10,17-20,33-40H,11-16,21-30H2,1-4H3,(H,53,67)(H,54,68)(H,55,65)(H,56,66)(H,57,71)(H,58,72)(H,59,63)(H,60,64)/t33-,34+,35-,36-,37+,38+,39?,40?/m0/s1.
What are the key properties of 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide?
3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide has a molecular weight of 1011.19 g/mol, XLogP of -0.45, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[(3S,9R,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-2-N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]oxirane-2,3-dicarboxamide is sourced from PubChem (CID 15965946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).