(4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone

C25H40N6O7S — CID 50941350

IUPAC(4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)c2csc1n2
InChIInChI=1S/C25H40N6O7S/c1-8-11(4)17-25-27-15(9-39-25)21(35)26-12(5)20(34)30-18(13(6)32)23(37)28-16(10(2)3)22(36)31-19(14(7)33)24(38)29-17/h9-14,16-19,32-33H,8H2,1-7H3,(H,26,35)(H,28,37)(H,29,38)(H,30,34)(H,31,36)/t11-,12-,13+,14+,16-,17-,18-,19-/m0/s1
InChIKeySVGNQHFSKCBLNV-FENUFEPCSA-N
MW568.70 g/mol
LogP-0.65
Rot. Bonds5

About (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone

(4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone (PubChem CID 50941350) has the molecular formula C25H40N6O7S and a molecular weight of 568.70 g/mol. Its IUPAC name is (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone
PubChem CID50941350
Molecular FormulaC25H40N6O7S
Molecular Weight568.70 g/mol
Exact Mass568.27
IUPAC Name(4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)c2csc1n2
InChIInChI=1S/C25H40N6O7S/c1-8-11(4)17-25-27-15(9-39-25)21(35)26-12(5)20(34)30-18(13(6)32)23(37)28-16(10(2)3)22(36)31-19(14(7)33)24(38)29-17/h9-14,16-19,32-33H,8H2,1-7H3,(H,26,35)(H,28,37)(H,29,38)(H,30,34)(H,31,36)/t11-,12-,13+,14+,16-,17-,18-,19-/m0/s1
InChIKeySVGNQHFSKCBLNV-FENUFEPCSA-N
XLogP-0.65
TPSA198.85 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 5-0.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone?
The IUPAC name of (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone (CID 50941350) is (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone.
What is the SMILES notation for (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone?
The canonical SMILES for (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone is CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)c2csc1n2.
What is the InChIKey of (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone?
The InChIKey is SVGNQHFSKCBLNV-FENUFEPCSA-N. The full InChI is InChI=1S/C25H40N6O7S/c1-8-11(4)17-25-27-15(9-39-25)21(35)26-12(5)20(34)30-18(13(6)32)23(37)28-16(10(2)3)22(36)31-19(14(7)33)24(38)29-17/h9-14,16-19,32-33H,8H2,1-7H3,(H,26,35)(H,28,37)(H,29,38)(H,30,34)(H,31,36)/t11-,12-,13+,14+,16-,17-,18-,19-/m0/s1.
What are the key properties of (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone?
(4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone has a molecular weight of 568.70 g/mol, XLogP of -0.65, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone is sourced from PubChem (CID 50941350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).