(3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide

C26H44N10O7S3 — CID 70684745

IUPAC(3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide
SMILESCSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C26H44N10O7S3/c1-14(37)32-18-13-46-45-12-17(21(27)39)33-20(38)11-31-22(40)15(5-3-8-30-26(28)29)34-24(42)19-6-4-9-36(19)25(43)16(7-10-44-2)35-23(18)41/h15-19H,3-13H2,1-2H3,(H2,27,39)(H,31,40)(H,32,37)(H,33,38)(H,34,42)(H,35,41)(H4,28,29,30)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyUFQQDOPKRORZRA-VMXHOPILSA-N
MW704.90 g/mol
LogP-3.26
Rot. Bonds9

About (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide

(3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide (PubChem CID 70684745) has the molecular formula C26H44N10O7S3 and a molecular weight of 704.90 g/mol. Its IUPAC name is (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide.

Molecular Properties

Compound Name(3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide
PubChem CID70684745
Molecular FormulaC26H44N10O7S3
Molecular Weight704.90 g/mol
Exact Mass704.26
IUPAC Name(3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide
SMILESCSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C26H44N10O7S3/c1-14(37)32-18-13-46-45-12-17(21(27)39)33-20(38)11-31-22(40)15(5-3-8-30-26(28)29)34-24(42)19-6-4-9-36(19)25(43)16(7-10-44-2)35-23(18)41/h15-19H,3-13H2,1-2H3,(H2,27,39)(H,31,40)(H,32,37)(H,33,38)(H,34,42)(H,35,41)(H4,28,29,30)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyUFQQDOPKRORZRA-VMXHOPILSA-N
XLogP-3.26
TPSA273.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 5-3.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide?
The IUPAC name of (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide (CID 70684745) is (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide.
What is the SMILES notation for (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide?
The canonical SMILES for (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide is CSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide?
The InChIKey is UFQQDOPKRORZRA-VMXHOPILSA-N. The full InChI is InChI=1S/C26H44N10O7S3/c1-14(37)32-18-13-46-45-12-17(21(27)39)33-20(38)11-31-22(40)15(5-3-8-30-26(28)29)34-24(42)19-6-4-9-36(19)25(43)16(7-10-44-2)35-23(18)41/h15-19H,3-13H2,1-2H3,(H2,27,39)(H,31,40)(H,32,37)(H,33,38)(H,34,42)(H,35,41)(H4,28,29,30)/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide?
(3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide has a molecular weight of 704.90 g/mol, XLogP of -3.26, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,11R,17S,20S)-6-acetamido-17-[3-(diaminomethylideneamino)propyl]-3-(2-methylsulfanylethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxamide is sourced from PubChem (CID 70684745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).