(Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

C48H77N17O11 — CID 163428534

About (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

(Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (PubChem CID 163428534) has the molecular formula C48H77N17O11 and a molecular weight of 1068.25 g/mol. Its IUPAC name is (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• PubChem CID: 163428534
• Molecular Formula: C48H77N17O11
• Molecular Weight: 1068.25 g/mol
• Exact Mass: 1067.60
• IUPAC Name: (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• SMILES: C[C@H](NC(=O)[C@@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O)C[C@H]1c1cccc(C#N)c1
• InChI: InChI=1S/C48H77N17O11/c1-27(59-43(72)38(36(66)25-53)63-40(69)31(54)12-2-4-17-49)39(68)58-26-37(67)60-33(14-7-19-51)44(73)65-21-9-16-35(65)42(71)64-48(23-30(48)29-11-6-10-28(22-29)24-52)46(76)62-32(13-3-5-18-50)41(70)61-34(45(74)75)15-8-20-57-47(55)56/h6,10-11,15,22,27,30-33,35-36,38,66H,2-5,7-9,12-14,16-21,23,25-26,49-51,53-54H2,1H3,(H,58,68)(H,59,72)(H,60,67)(H,61,70)(H,62,76)(H,63,69)(H,64,71)(H,74,75)(H4,55,56,57)/b34-15-/t27-,30-,31?,32-,33+,35-,36-,38-,48?/m0/s1
• InChIKey: AONXVLNUJWDSCS-CSRDIBBBSA-N
• XLogP: -5.64
• TPSA: 499.83 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.25
LogP ≤ 5	-5.64
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The IUPAC name of (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (CID 163428534) is (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

What is the SMILES notation for (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The canonical SMILES for (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is C[C@H](NC(=O)[C@@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O)C[C@H]1c1cccc(C#N)c1.

What is the InChIKey of (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The InChIKey is AONXVLNUJWDSCS-CSRDIBBBSA-N. The full InChI is InChI=1S/C48H77N17O11/c1-27(59-43(72)38(36(66)25-53)63-40(69)31(54)12-2-4-17-49)39(68)58-26-37(67)60-33(14-7-19-51)44(73)65-21-9-16-35(65)42(71)64-48(23-30(48)29-11-6-10-28(22-29)24-52)46(76)62-32(13-3-5-18-50)41(70)61-34(45(74)75)15-8-20-57-47(55)56/h6,10-11,15,22,27,30-33,35-36,38,66H,2-5,7-9,12-14,16-21,23,25-26,49-51,53-54H2,1H3,(H,58,68)(H,59,72)(H,60,67)(H,61,70)(H,62,76)(H,63,69)(H,64,71)(H,74,75)(H4,55,56,57)/b34-15-/t27-,30-,31?,32-,33+,35-,36-,38-,48?/m0/s1.

What are the key properties of (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

(Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid has a molecular weight of 1068.25 g/mol, XLogP of -5.64, 33 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[(2S)-6-amino-2-[[(2S)-1-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is sourced from PubChem (CID 163428534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).