(14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide

C30H38N8O5S — CID 154700552

IUPAC(14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide
SMILESNC(=O)[C@@H]1CSCc2ccccc2CN(Cc2ccco2)CC(=O)n2cccc2CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C30H38N8O5S/c31-28(41)25-19-44-18-21-7-2-1-6-20(21)15-37(16-23-9-5-13-43-23)17-27(40)38-12-4-8-22(38)14-26(39)35-24(29(42)36-25)10-3-11-34-30(32)33/h1-2,4-9,12-13,24-25H,3,10-11,14-19H2,(H2,31,41)(H,35,39)(H,36,42)(H4,32,33,34)/t24-,25-/m0/s1
InChIKeyJGEVKUBHQRCGEE-DQEYMECFSA-N
MW622.75 g/mol
LogP0.72
Rot. Bonds7

About (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide

(14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide (PubChem CID 154700552) has the molecular formula C30H38N8O5S and a molecular weight of 622.75 g/mol. Its IUPAC name is (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide.

Molecular Properties

Compound Name(14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide
PubChem CID154700552
Molecular FormulaC30H38N8O5S
Molecular Weight622.75 g/mol
Exact Mass622.27
IUPAC Name(14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide
SMILESNC(=O)[C@@H]1CSCc2ccccc2CN(Cc2ccco2)CC(=O)n2cccc2CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C30H38N8O5S/c31-28(41)25-19-44-18-21-7-2-1-6-20(21)15-37(16-23-9-5-13-43-23)17-27(40)38-12-4-8-22(38)14-26(39)35-24(29(42)36-25)10-3-11-34-30(32)33/h1-2,4-9,12-13,24-25H,3,10-11,14-19H2,(H2,31,41)(H,35,39)(H,36,42)(H4,32,33,34)/t24-,25-/m0/s1
InChIKeyJGEVKUBHQRCGEE-DQEYMECFSA-N
XLogP0.72
TPSA204.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.75
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide?
The IUPAC name of (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide (CID 154700552) is (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide.
What is the SMILES notation for (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide?
The canonical SMILES for (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide is NC(=O)[C@@H]1CSCc2ccccc2CN(Cc2ccco2)CC(=O)n2cccc2CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1.
What is the InChIKey of (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide?
The InChIKey is JGEVKUBHQRCGEE-DQEYMECFSA-N. The full InChI is InChI=1S/C30H38N8O5S/c31-28(41)25-19-44-18-21-7-2-1-6-20(21)15-37(16-23-9-5-13-43-23)17-27(40)38-12-4-8-22(38)14-26(39)35-24(29(42)36-25)10-3-11-34-30(32)33/h1-2,4-9,12-13,24-25H,3,10-11,14-19H2,(H2,31,41)(H,35,39)(H,36,42)(H4,32,33,34)/t24-,25-/m0/s1.
What are the key properties of (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide?
(14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide has a molecular weight of 622.75 g/mol, XLogP of 0.72, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17R)-14-[3-(diaminomethylideneamino)propyl]-3-(furan-2-ylmethyl)-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),7,9,21,23-pentaene-17-carboxamide is sourced from PubChem (CID 154700552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).