(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

C45H57N9O6S — CID 164612220

About (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (PubChem CID 164612220) has the molecular formula C45H57N9O6S and a molecular weight of 852.07 g/mol. Its IUPAC name is (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
• PubChem CID: 164612220
• Molecular Formula: C45H57N9O6S
• Molecular Weight: 852.07 g/mol
• Exact Mass: 851.42
• IUPAC Name: (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
• SMILES: C#CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)C(C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C45H57N9O6S/c1-8-13-32-39(55)52-36(23(2)3)43(59)50-34(19-27-21-47-31-17-12-10-15-29(27)31)41(57)54-38(25(6)7)45-51-35(22-61-45)42(58)53-37(24(4)5)44(60)49-33(40(56)48-32)18-26-20-46-30-16-11-9-14-28(26)30/h1,9-12,14-17,20-21,23-25,32-38,45-47,51H,13,18-19,22H2,2-7H3,(H,48,56)(H,49,60)(H,50,59)(H,52,55)(H,53,58)(H,54,57)/t32-,33+,34-,35+,36+,37-,38?,45?/m1/s1
• InChIKey: VUJWDEAFYHYJTN-QSSPDODQSA-N
• XLogP: 2.38
• TPSA: 218.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.07
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?

The IUPAC name of (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (CID 164612220) is (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?

The canonical SMILES for (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is C#CC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)C(C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?

The InChIKey is VUJWDEAFYHYJTN-QSSPDODQSA-N. The full InChI is InChI=1S/C45H57N9O6S/c1-8-13-32-39(55)52-36(23(2)3)43(59)50-34(19-27-21-47-31-17-12-10-15-29(27)31)41(57)54-38(25(6)7)45-51-35(22-61-45)42(58)53-37(24(4)5)44(60)49-33(40(56)48-32)18-26-20-46-30-16-11-9-14-28(26)30/h1,9-12,14-17,20-21,23-25,32-38,45-47,51H,13,18-19,22H2,2-7H3,(H,48,56)(H,49,60)(H,50,59)(H,52,55)(H,53,58)(H,54,57)/t32-,33+,34-,35+,36+,37-,38?,45?/m1/s1.

What are the key properties of (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?

(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone has a molecular weight of 852.07 g/mol, XLogP of 2.38, 8 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,13,19-tri(propan-2-yl)-10-prop-2-ynyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 164612220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).