(6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide

(6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide (PubChem CID 161044326) has the molecular formula C63H78FN11O11S and a molecular weight of 1216.45 g/mol. Its IUPAC name is (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide.

Molecular Properties

Compound Name	(6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide
PubChem CID	161044326
Molecular Formula	C63H78FN11O11S
Molecular Weight	1216.45 g/mol
Exact Mass	1215.56
IUPAC Name	(6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide
SMILES	NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](CC(=O)COCCOCCOCCCC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChI	InChI=1S/C63H78FN11O11S/c64-44-20-18-39(19-21-44)28-54-62(82)68-52(59(65)79)16-7-8-22-75-36-45(73-74-75)30-41(31-47(77)37-86-27-26-85-25-24-84-23-9-11-46(76)10-1-6-17-57-58-55(38-87-57)71-63(83)72-58)61(81)69-53(32-43-35-67-51-15-5-3-13-49(43)51)56(78)33-40(60(80)70-54)29-42-34-66-50-14-4-2-12-48(42)50/h2-5,12-15,18-21,34-36,40-41,52-55,57-58,66-67H,1,6-11,16-17,22-33,37-38H2,(H2,65,79)(H,68,82)(H,69,81)(H,70,80)(H2,71,72,83)/t40-,41+,52-,53+,54-,55-,57?,58-/m0/s1
InChIKey	UBHHAZUOIPOGBK-YSNBNVKMSA-N
XLogP	5.05
TPSA	312.71 Å²
H-Bond Donors	8
H-Bond Acceptors	15
Rotatable Bonds	26
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1216.45
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?

The IUPAC name of (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide (CID 161044326) is (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide.

What is the SMILES notation for (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?

The canonical SMILES for (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide is NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](CC(=O)COCCOCCOCCCC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)C[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1.

What is the InChIKey of (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?

The InChIKey is UBHHAZUOIPOGBK-YSNBNVKMSA-N. The full InChI is InChI=1S/C63H78FN11O11S/c64-44-20-18-39(19-21-44)28-54-62(82)68-52(59(65)79)16-7-8-22-75-36-45(73-74-75)30-41(31-47(77)37-86-27-26-85-25-24-84-23-9-11-46(76)10-1-6-17-57-58-55(38-87-57)71-63(83)72-58)61(81)69-53(32-43-35-67-51-15-5-3-13-49(43)51)56(78)33-40(60(80)70-54)29-42-34-66-50-14-4-2-12-48(42)50/h2-5,12-15,18-21,34-36,40-41,52-55,57-58,66-67H,1,6-11,16-17,22-33,37-38H2,(H2,65,79)(H,68,82)(H,69,81)(H,70,80)(H2,71,72,83)/t40-,41+,52-,53+,54-,55-,57?,58-/m0/s1.

What are the key properties of (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?

Where does this data come from?

All data for (6S,9S,12S,15R,18R)-18-[3-[2-[2-[8-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]-2-oxopropyl]-9-[(4-fluorophenyl)methyl]-12,15-bis(1H-indol-3-ylmethyl)-8,11,14,17-tetraoxo-1,7,10,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide is sourced from PubChem (CID 161044326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).