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

C48H83N17O11 — CID 121246371

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

(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (PubChem CID 121246371) has the molecular formula C48H83N17O11 and a molecular weight of 1074.30 g/mol. Its IUPAC name is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• PubChem CID: 121246371
• Molecular Formula: C48H83N17O11
• Molecular Weight: 1074.30 g/mol
• Exact Mass: 1073.65
• IUPAC Name: (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• SMILES: Cc1cccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O)c1
• InChI: InChI=1S/C48H83N17O11/c1-28-10-6-11-29(24-28)25-35(43(71)60-31(13-3-5-19-50)42(70)62-34(47(75)76)15-8-22-57-48(55)56)63-44(72)36-16-9-23-65(36)46(74)33(14-7-20-51)59-38(67)27-58-41(69)32(17-21-52)61-45(73)39(37(66)26-53)64-40(68)30(54)12-2-4-18-49/h6,10-11,15,24,30-33,35-37,39,66H,2-5,7-9,12-14,16-23,25-27,49-54H2,1H3,(H,58,69)(H,59,67)(H,60,71)(H,61,73)(H,62,70)(H,63,72)(H,64,68)(H,75,76)(H4,55,56,57)/b34-15-/t30?,31-,32-,33+,35-,36-,37-,39+/m0/s1
• InChIKey: ZPRGNEMCLAXXGF-FHZXBNIYSA-N
• XLogP: -6.19
• TPSA: 502.06 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.30
LogP ≤ 5	-6.19
H-Bond Donors ≤ 5	17
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)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?

The IUPAC name of (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (CID 121246371) is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

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

The canonical SMILES for (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is Cc1cccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O)c1.

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

The InChIKey is ZPRGNEMCLAXXGF-FHZXBNIYSA-N. The full InChI is InChI=1S/C48H83N17O11/c1-28-10-6-11-29(24-28)25-35(43(71)60-31(13-3-5-19-50)42(70)62-34(47(75)76)15-8-22-57-48(55)56)63-44(72)36-16-9-23-65(36)46(74)33(14-7-20-51)59-38(67)27-58-41(69)32(17-21-52)61-45(73)39(37(66)26-53)64-40(68)30(54)12-2-4-18-49/h6,10-11,15,24,30-33,35-37,39,66H,2-5,7-9,12-14,16-23,25-27,49-54H2,1H3,(H,58,69)(H,59,67)(H,60,71)(H,61,73)(H,62,70)(H,63,72)(H,64,68)(H,75,76)(H4,55,56,57)/b34-15-/t30?,31-,32-,33+,35-,36-,37-,39+/m0/s1.

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

(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid has a molecular weight of 1074.30 g/mol, XLogP of -6.19, 36 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is sourced from PubChem (CID 121246371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).