cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid

C44H71N11O9 — CID 142091345

About cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 142091345) has the molecular formula C44H71N11O9 and a molecular weight of 898.12 g/mol. Its IUPAC name is cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid
• PubChem CID: 142091345
• Molecular Formula: C44H71N11O9
• Molecular Weight: 898.12 g/mol
• Exact Mass: 897.54
• IUPAC Name: cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid
• SMILES: CC(O)C(NC(=O)CCCCCNC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@]1(C(=O)O)C[C@H]1CCN=C(N)N
• InChI: InChI=1S/C44H71N11O9/c1-28(56)36(52-35(57)19-9-5-11-22-49-37(58)31(46)26-29-14-6-4-7-15-29)39(60)51-32(16-8-2-3-10-21-45)40(61)55-25-13-18-34(55)41(62)54-24-12-17-33(54)38(59)53-44(42(63)64)27-30(44)20-23-50-43(47)48/h4,6-7,14-15,28,30-34,36,56H,2-3,5,8-13,16-27,45-46H2,1H3,(H,49,58)(H,51,60)(H,52,57)(H,53,59)(H,63,64)(H4,47,48,50)/t28?,30-,31?,32?,33?,34?,36?,44+/m1/s1
• InChIKey: YHICIVSLMMMCBM-KYBZYWGCSA-N
• XLogP: -0.90
• TPSA: 330.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.12
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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 cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid (CID 142091345) is cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid is CC(O)C(NC(=O)CCCCCNC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@]1(C(=O)O)C[C@H]1CCN=C(N)N.

What is the InChIKey of cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid?

The InChIKey is YHICIVSLMMMCBM-KYBZYWGCSA-N. The full InChI is InChI=1S/C44H71N11O9/c1-28(56)36(52-35(57)19-9-5-11-22-49-37(58)31(46)26-29-14-6-4-7-15-29)39(60)51-32(16-8-2-3-10-21-45)40(61)55-25-13-18-34(55)41(62)54-24-12-17-33(54)38(59)53-44(42(63)64)27-30(44)20-23-50-43(47)48/h4,6-7,14-15,28,30-34,36,56H,2-3,5,8-13,16-27,45-46H2,1H3,(H,49,58)(H,51,60)(H,52,57)(H,53,59)(H,63,64)(H4,47,48,50)/t28?,30-,31?,32?,33?,34?,36?,44+/m1/s1.

What are the key properties of cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid?

cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 898.12 g/mol, XLogP of -0.90, 27 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-1-[[1-[1-[8-amino-2-[[2-[6-[(2-amino-3-phenylpropanoyl)amino]hexanoylamino]-3-hydroxybutanoyl]amino]octanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-2-[2-(diaminomethylideneamino)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142091345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).