(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide

C40H65N15O9S3 — CID 70686951

IUPAC(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
SMILESCC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccs2)NC1=O
InChIInChI=1S/C40H65N15O9S3/c1-21(2)16-26-35(61)51-24(9-4-12-46-39(42)43)33(59)48-18-31(57)50-28(32(41)58)19-66-67-20-29(49-22(3)56)36(62)54-27(17-23-8-7-15-65-23)38(64)55-14-6-11-30(55)37(63)52-25(34(60)53-26)10-5-13-47-40(44)45/h7-8,15,21,24-30H,4-6,9-14,16-20H2,1-3H3,(H2,41,58)(H,48,59)(H,49,56)(H,50,57)(H,51,61)(H,52,63)(H,53,60)(H,54,62)(H4,42,43,46)(H4,44,45,47)/t24-,25-,26-,27-,28-,29+,30-/m0/s1
InChIKeyJZLUJWLHQDSXHL-YCYHDMSUSA-N
MW996.26 g/mol
LogP-3.64
Rot. Bonds14

About (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide

(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide (PubChem CID 70686951) has the molecular formula C40H65N15O9S3 and a molecular weight of 996.26 g/mol. Its IUPAC name is (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide.

Molecular Properties

Compound Name(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
PubChem CID70686951
Molecular FormulaC40H65N15O9S3
Molecular Weight996.26 g/mol
Exact Mass995.43
IUPAC Name(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
SMILESCC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccs2)NC1=O
InChIInChI=1S/C40H65N15O9S3/c1-21(2)16-26-35(61)51-24(9-4-12-46-39(42)43)33(59)48-18-31(57)50-28(32(41)58)19-66-67-20-29(49-22(3)56)36(62)54-27(17-23-8-7-15-65-23)38(64)55-14-6-11-30(55)37(63)52-25(34(60)53-26)10-5-13-47-40(44)45/h7-8,15,21,24-30H,4-6,9-14,16-20H2,1-3H3,(H2,41,58)(H,48,59)(H,49,56)(H,50,57)(H,51,61)(H,52,63)(H,53,60)(H,54,62)(H4,42,43,46)(H4,44,45,47)/t24-,25-,26-,27-,28-,29+,30-/m0/s1
InChIKeyJZLUJWLHQDSXHL-YCYHDMSUSA-N
XLogP-3.64
TPSA395.90 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.26
LogP ≤ 5-3.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide?
The IUPAC name of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide (CID 70686951) is (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide.
What is the SMILES notation for (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide?
The canonical SMILES for (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide is CC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccs2)NC1=O.
What is the InChIKey of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide?
The InChIKey is JZLUJWLHQDSXHL-YCYHDMSUSA-N. The full InChI is InChI=1S/C40H65N15O9S3/c1-21(2)16-26-35(61)51-24(9-4-12-46-39(42)43)33(59)48-18-31(57)50-28(32(41)58)19-66-67-20-29(49-22(3)56)36(62)54-27(17-23-8-7-15-65-23)38(64)55-14-6-11-30(55)37(63)52-25(34(60)53-26)10-5-13-47-40(44)45/h7-8,15,21,24-30H,4-6,9-14,16-20H2,1-3H3,(H2,41,58)(H,48,59)(H,49,56)(H,50,57)(H,51,61)(H,52,63)(H,53,60)(H,54,62)(H4,42,43,46)(H4,44,45,47)/t24-,25-,26-,27-,28-,29+,30-/m0/s1.
What are the key properties of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide?
(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide has a molecular weight of 996.26 g/mol, XLogP of -3.64, 14 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-2,5,13,16,19,22,25-heptaoxo-3-(thiophen-2-ylmethyl)-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide is sourced from PubChem (CID 70686951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).