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

C52H70N10O11 — CID 10011260

About 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

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 (PubChem CID 10011260) has the molecular formula C52H70N10O11 and a molecular weight of 1011.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10011260
• Molecular Formula: C52H70N10O11
• Molecular Weight: 1011.19 g/mol
• Exact Mass: 1010.52
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: VCWHIUGRLXJFHD-BVDZYAQZSA-N
• XLogP: -0.45
• TPSA: 285.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.19
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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 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?

The InChIKey is VCWHIUGRLXJFHD-BVDZYAQZSA-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 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?

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 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 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 is sourced from PubChem (CID 10011260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).