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

C53H68N8O6S — CID 164610842

About (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-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-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (PubChem CID 164610842) has the molecular formula C53H68N8O6S and a molecular weight of 945.24 g/mol. Its IUPAC name is (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-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-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
• PubChem CID: 164610842
• Molecular Formula: C53H68N8O6S
• Molecular Weight: 945.24 g/mol
• Exact Mass: 944.50
• IUPAC Name: (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H]2CSC(N2)C(C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c3ccccc3cc3ccccc23)NC1=O
• InChI: InChI=1S/C53H68N8O6S/c1-9-31(8)46-52(67)57-42(25-38-35-18-12-10-16-32(35)23-33-17-11-13-19-36(33)38)47(62)55-40(22-28(2)3)48(63)59-44(29(4)5)51(66)56-41(24-34-26-54-39-21-15-14-20-37(34)39)49(64)60-45(30(6)7)53-58-43(27-68-53)50(65)61-46/h10-21,23,26,28-31,40-46,53-54,58H,9,22,24-25,27H2,1-8H3,(H,55,62)(H,56,66)(H,57,67)(H,59,63)(H,60,64)(H,61,65)/t31-,40+,41+,42-,43-,44-,45?,46+,53?/m0/s1
• InChIKey: RGCRNOVNVRQMFF-JWABYAPVSA-N
• XLogP: 5.62
• TPSA: 202.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.24
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-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-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (CID 164610842) is (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-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-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-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-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is CC[C@H](C)[C@H]1NC(=O)[C@@H]2CSC(N2)C(C(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c3ccccc3cc3ccccc23)NC1=O.

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

The InChIKey is RGCRNOVNVRQMFF-JWABYAPVSA-N. The full InChI is InChI=1S/C53H68N8O6S/c1-9-31(8)46-52(67)57-42(25-38-35-18-12-10-16-32(35)23-33-17-11-13-19-36(33)38)47(62)55-40(22-28(2)3)48(63)59-44(29(4)5)51(66)56-41(24-34-26-54-39-21-15-14-20-37(34)39)49(64)60-45(30(6)7)53-58-43(27-68-53)50(65)61-46/h10-21,23,26,28-31,40-46,53-54,58H,9,22,24-25,27H2,1-8H3,(H,55,62)(H,56,66)(H,57,67)(H,59,63)(H,60,64)(H,61,65)/t31-,40+,41+,42-,43-,44-,45?,46+,53?/m0/s1.

What are the key properties of (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-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-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-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 945.24 g/mol, XLogP of 5.62, 10 rotatable bonds, 8 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-(anthracen-9-ylmethyl)-4-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-10-(2-methylpropyl)-13,19-di(propan-2-yl)-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 164610842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).