(13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione

C30H31N7O3S4 — CID 71459810

IUPAC(13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSC(=N2)c2csc(n2)-c2csc(n2)-c2csc(n2)[C@@H](C)NC1=O
InChIInChI=1S/C30H31N7O3S4/c1-4-15(2)23-26(40)31-16(3)27-34-20(12-41-27)29-36-22(14-43-29)30-35-21(13-44-30)28-33-19(11-42-28)25(39)32-18(24(38)37-23)10-17-8-6-5-7-9-17/h5-9,12-16,18-19,23H,4,10-11H2,1-3H3,(H,31,40)(H,32,39)(H,37,38)/t15-,16+,18+,19-,23-/m0/s1
InChIKeyBTQRWSUKDHTMKD-DUKGZVIDSA-N
MW665.89 g/mol
LogP4.70
Rot. Bonds4

About (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione

(13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione (PubChem CID 71459810) has the molecular formula C30H31N7O3S4 and a molecular weight of 665.89 g/mol. Its IUPAC name is (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione.

Molecular Properties

Compound Name(13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione
PubChem CID71459810
Molecular FormulaC30H31N7O3S4
Molecular Weight665.89 g/mol
Exact Mass665.14
IUPAC Name(13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSC(=N2)c2csc(n2)-c2csc(n2)-c2csc(n2)[C@@H](C)NC1=O
InChIInChI=1S/C30H31N7O3S4/c1-4-15(2)23-26(40)31-16(3)27-34-20(12-41-27)29-36-22(14-43-29)30-35-21(13-44-30)28-33-19(11-42-28)25(39)32-18(24(38)37-23)10-17-8-6-5-7-9-17/h5-9,12-16,18-19,23H,4,10-11H2,1-3H3,(H,31,40)(H,32,39)(H,37,38)/t15-,16+,18+,19-,23-/m0/s1
InChIKeyBTQRWSUKDHTMKD-DUKGZVIDSA-N
XLogP4.70
TPSA138.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.89
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione?
The IUPAC name of (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione (CID 71459810) is (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione.
What is the SMILES notation for (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione?
The canonical SMILES for (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSC(=N2)c2csc(n2)-c2csc(n2)-c2csc(n2)[C@@H](C)NC1=O.
What is the InChIKey of (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione?
The InChIKey is BTQRWSUKDHTMKD-DUKGZVIDSA-N. The full InChI is InChI=1S/C30H31N7O3S4/c1-4-15(2)23-26(40)31-16(3)27-34-20(12-41-27)29-36-22(14-43-29)30-35-21(13-44-30)28-33-19(11-42-28)25(39)32-18(24(38)37-23)10-17-8-6-5-7-9-17/h5-9,12-16,18-19,23H,4,10-11H2,1-3H3,(H,31,40)(H,32,39)(H,37,38)/t15-,16+,18+,19-,23-/m0/s1.
What are the key properties of (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione?
(13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione has a molecular weight of 665.89 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,16R,19S,22R)-16-benzyl-19-[(2S)-butan-2-yl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione is sourced from PubChem (CID 71459810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).