(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide

C30H45N9O6 — CID 155551697

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide (PubChem CID 155551697) has the molecular formula C30H45N9O6 and a molecular weight of 627.75 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide
• PubChem CID: 155551697
• Molecular Formula: C30H45N9O6
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.35
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C30H45N9O6/c1-42-23-12-11-18(9-10-19-16-24(43-2)26(45-4)25(17-19)44-3)15-22(23)39-28(41)21(8-6-14-37-30(34)35)38-27(40)20(31)7-5-13-36-29(32)33/h9-12,15-17,20-21H,5-8,13-14,31H2,1-4H3,(H,38,40)(H,39,41)(H4,32,33,36)(H4,34,35,37)/b10-9-/t20-,21-/m0/s1
• InChIKey: REJZDTRORBLDTE-KFKZIDAKSA-N
• XLogP: 0.75
• TPSA: 249.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide (CID 155551697) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide?

The InChIKey is REJZDTRORBLDTE-KFKZIDAKSA-N. The full InChI is InChI=1S/C30H45N9O6/c1-42-23-12-11-18(9-10-19-16-24(43-2)26(45-4)25(17-19)44-3)15-22(23)39-28(41)21(8-6-14-37-30(34)35)38-27(40)20(31)7-5-13-36-29(32)33/h9-12,15-17,20-21H,5-8,13-14,31H2,1-4H3,(H,38,40)(H,39,41)(H4,32,33,36)(H4,34,35,37)/b10-9-/t20-,21-/m0/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide?

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 627.75 g/mol, XLogP of 0.75, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 155551697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).