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

C36H59N7O6S2 — CID 164625577

IUPAC(1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H59N7O6S2/c1-17(2)14-23-31(45)40-27(19(5)6)34(48)42-28(20(7)8)35(49)43-29(21(9)10)36-39-25(16-51-36)32(46)41-26(18(3)4)33(47)38-24(30(44)37-23)15-22-12-11-13-50-22/h11-13,17-21,23-29,36,39H,14-16H2,1-10H3,(H,37,44)(H,38,47)(H,40,45)(H,41,46)(H,42,48)(H,43,49)/t23-,24+,25+,26-,27+,28-,29+,36?/m1/s1
InChIKeyKOPFMECQHXADQA-ZZGJLXCESA-N
MW750.04 g/mol
LogP1.91
Rot. Bonds8

About (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-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)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (PubChem CID 164625577) has the molecular formula C36H59N7O6S2 and a molecular weight of 750.04 g/mol. Its IUPAC name is (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-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)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
PubChem CID164625577
Molecular FormulaC36H59N7O6S2
Molecular Weight750.04 g/mol
Exact Mass749.40
IUPAC Name(1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H59N7O6S2/c1-17(2)14-23-31(45)40-27(19(5)6)34(48)42-28(20(7)8)35(49)43-29(21(9)10)36-39-25(16-51-36)32(46)41-26(18(3)4)33(47)38-24(30(44)37-23)15-22-12-11-13-50-22/h11-13,17-21,23-29,36,39H,14-16H2,1-10H3,(H,37,44)(H,38,47)(H,40,45)(H,41,46)(H,42,48)(H,43,49)/t23-,24+,25+,26-,27+,28-,29+,36?/m1/s1
InChIKeyKOPFMECQHXADQA-ZZGJLXCESA-N
XLogP1.91
TPSA186.63 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.04
LogP ≤ 51.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-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)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (CID 164625577) is (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-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)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-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)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is CC(C)C[C@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The InChIKey is KOPFMECQHXADQA-ZZGJLXCESA-N. The full InChI is InChI=1S/C36H59N7O6S2/c1-17(2)14-23-31(45)40-27(19(5)6)34(48)42-28(20(7)8)35(49)43-29(21(9)10)36-39-25(16-51-36)32(46)41-26(18(3)4)33(47)38-24(30(44)37-23)15-22-12-11-13-50-22/h11-13,17-21,23-29,36,39H,14-16H2,1-10H3,(H,37,44)(H,38,47)(H,40,45)(H,41,46)(H,42,48)(H,43,49)/t23-,24+,25+,26-,27+,28-,29+,36?/m1/s1.
What are the key properties of (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-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)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-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 750.04 g/mol, XLogP of 1.91, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-7-(thiophen-2-ylmethyl)-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 164625577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).