(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

C31H56N14O5 — CID 88981695

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (PubChem CID 88981695) has the molecular formula C31H56N14O5 and a molecular weight of 704.88 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
• PubChem CID: 88981695
• Molecular Formula: C31H56N14O5
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.46
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
• SMILES: Cc1cccc(C)c1OCC(C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C31H56N14O5/c1-18-8-4-9-19(2)25(18)50-17-20(3)43-24(46)16-42-27(48)22(11-6-14-40-30(35)36)45-28(49)23(12-7-15-41-31(37)38)44-26(47)21(32)10-5-13-39-29(33)34/h4,8-9,20-23H,5-7,10-17,32H2,1-3H3,(H,42,48)(H,43,46)(H,44,47)(H,45,49)(H4,33,34,39)(H4,35,36,40)(H4,37,38,41)/t20?,21-,22-,23-/m0/s1
• InChIKey: IXJZAIVCEWURNO-KVROEHFOSA-N
• XLogP: -3.24
• TPSA: 344.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	11
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide (CID 88981695) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is Cc1cccc(C)c1OCC(C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=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-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

The InChIKey is IXJZAIVCEWURNO-KVROEHFOSA-N. The full InChI is InChI=1S/C31H56N14O5/c1-18-8-4-9-19(2)25(18)50-17-20(3)43-24(46)16-42-27(48)22(11-6-14-40-30(35)36)45-28(49)23(12-7-15-41-31(37)38)44-26(47)21(32)10-5-13-39-29(33)34/h4,8-9,20-23H,5-7,10-17,32H2,1-3H3,(H,42,48)(H,43,46)(H,44,47)(H,45,49)(H4,33,34,39)(H4,35,36,40)(H4,37,38,41)/t20?,21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide?

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide has a molecular weight of 704.88 g/mol, XLogP of -3.24, 23 rotatable bonds, 11 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-[[(2S)-5-(diaminomethylideneamino)-1-[[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 88981695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).