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

C37H59N7O6S — CID 164611816

IUPAC(1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(propan-2-yl)-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](c2ccccc2)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/C37H59N7O6S/c1-18(2)16-24-31(45)40-26(19(3)4)33(47)42-28(21(7)8)34(48)43-29(22(9)10)37-39-25(17-51-37)32(46)41-27(20(5)6)35(49)44-30(36(50)38-24)23-14-12-11-13-15-23/h11-15,18-22,24-30,37,39H,16-17H2,1-10H3,(H,38,50)(H,40,45)(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t24-,25+,26+,27-,28-,29+,30+,37?/m1/s1
InChIKeySXRKKQQYNQJUNK-CZIXQVLMSA-N
MW729.99 g/mol
LogP1.98
Rot. Bonds7

About (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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 164611816) has the molecular formula C37H59N7O6S and a molecular weight of 729.99 g/mol. Its IUPAC name is (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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 CID164611816
Molecular FormulaC37H59N7O6S
Molecular Weight729.99 g/mol
Exact Mass729.42
IUPAC Name(1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(propan-2-yl)-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](c2ccccc2)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/C37H59N7O6S/c1-18(2)16-24-31(45)40-26(19(3)4)33(47)42-28(21(7)8)34(48)43-29(22(9)10)37-39-25(17-51-37)32(46)41-27(20(5)6)35(49)44-30(36(50)38-24)23-14-12-11-13-15-23/h11-15,18-22,24-30,37,39H,16-17H2,1-10H3,(H,38,50)(H,40,45)(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t24-,25+,26+,27-,28-,29+,30+,37?/m1/s1
InChIKeySXRKKQQYNQJUNK-CZIXQVLMSA-N
XLogP1.98
TPSA186.63 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.99
LogP ≤ 51.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(propan-2-yl)-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)-7-phenyl-4,13,16,19-tetra(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)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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 164611816) is (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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)C[C@H]1NC(=O)[C@H](c2ccccc2)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)-7-phenyl-4,13,16,19-tetra(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 SXRKKQQYNQJUNK-CZIXQVLMSA-N. The full InChI is InChI=1S/C37H59N7O6S/c1-18(2)16-24-31(45)40-26(19(3)4)33(47)42-28(21(7)8)34(48)43-29(22(9)10)37-39-25(17-51-37)32(46)41-27(20(5)6)35(49)44-30(36(50)38-24)23-14-12-11-13-15-23/h11-15,18-22,24-30,37,39H,16-17H2,1-10H3,(H,38,50)(H,40,45)(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t24-,25+,26+,27-,28-,29+,30+,37?/m1/s1.
What are the key properties of (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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 729.99 g/mol, XLogP of 1.98, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,10R,13S,16R,19S)-10-(2-methylpropyl)-7-phenyl-4,13,16,19-tetra(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 164611816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).