(2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide

C38H51N7O7 — CID 137339474

About (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 137339474) has the molecular formula C38H51N7O7 and a molecular weight of 717.87 g/mol. Its IUPAC name is (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 137339474
• Molecular Formula: C38H51N7O7
• Molecular Weight: 717.87 g/mol
• Exact Mass: 717.38
• IUPAC Name: (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide
• SMILES: COCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)[C@@H]2CCCN2C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
• InChI: InChI=1S/C38H51N7O7/c1-24(2)34-37(49)39-15-18-52-27-13-11-25(12-14-27)20-30(41-36(48)32-10-7-16-44(32)3)35(47)42-31(21-26-22-40-29-9-6-5-8-28(26)29)38(50)45(17-19-51-4)23-33(46)43-34/h5-6,8-9,11-14,22,24,30-32,34,40H,7,10,15-21,23H2,1-4H3,(H,39,49)(H,41,48)(H,42,47)(H,43,46)/t30-,31-,32-,34-/m0/s1
• InChIKey: HUVBHCHQFQTXRN-SUGCFTRWSA-N
• XLogP: 1.14
• TPSA: 174.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.87
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide (CID 137339474) is (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide is COCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)[C@@H]2CCCN2C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O.

What is the InChIKey of (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide?

The InChIKey is HUVBHCHQFQTXRN-SUGCFTRWSA-N. The full InChI is InChI=1S/C38H51N7O7/c1-24(2)34-37(49)39-15-18-52-27-13-11-25(12-14-27)20-30(41-36(48)32-10-7-16-44(32)3)35(47)42-31(21-26-22-40-29-9-6-5-8-28(26)29)38(50)45(17-19-51-4)23-33(46)43-34/h5-6,8-9,11-14,22,24,30-32,34,40H,7,10,15-21,23H2,1-4H3,(H,39,49)(H,41,48)(H,42,47)(H,43,46)/t30-,31-,32-,34-/m0/s1.

What are the key properties of (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide?

(2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 717.87 g/mol, XLogP of 1.14, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 137339474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).