2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid

C25H29N7O6S2 — CID 10438335

About 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid

2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid (PubChem CID 10438335) has the molecular formula C25H29N7O6S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid
• PubChem CID: 10438335
• Molecular Formula: C25H29N7O6S2
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.16
• IUPAC Name: 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C25H29N7O6S2/c26-25(27)28-11-5-8-16-23(37)29-13-20(33)30-17(12-21(34)35)24(38)31-15-7-2-4-10-19(15)40-39-18-9-3-1-6-14(18)22(36)32-16/h1-4,6-7,9-10,16-17H,5,8,11-13H2,(H,29,37)(H,30,33)(H,31,38)(H,32,36)(H,34,35)(H4,26,27,28)/t16-,17-/m0/s1
• InChIKey: HJMWYGPOMVSGID-IRXDYDNUSA-N
• XLogP: 0.67
• TPSA: 218.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid?

The IUPAC name of 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid (CID 10438335) is 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid.

What is the SMILES notation for 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid?

The canonical SMILES for 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid?

The InChIKey is HJMWYGPOMVSGID-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H29N7O6S2/c26-25(27)28-11-5-8-16-23(37)29-13-20(33)30-17(12-21(34)35)24(38)31-15-7-2-4-10-19(15)40-39-18-9-3-1-6-14(18)22(36)32-16/h1-4,6-7,9-10,16-17H,5,8,11-13H2,(H,29,37)(H,30,33)(H,31,38)(H,32,36)(H,34,35)(H4,26,27,28)/t16-,17-/m0/s1.

What are the key properties of 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid?

2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid has a molecular weight of 587.68 g/mol, XLogP of 0.67, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid is sourced from PubChem (CID 10438335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).