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

C46H77FN16O11 — CID 121246397

About (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)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-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (PubChem CID 121246397) has the molecular formula C46H77FN16O11 and a molecular weight of 1049.22 g/mol. Its IUPAC name is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)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-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• PubChem CID: 121246397
• Molecular Formula: C46H77FN16O11
• Molecular Weight: 1049.22 g/mol
• Exact Mass: 1048.59
• IUPAC Name: (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
• SMILES: CC(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)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O
• InChI: InChI=1S/C46H77FN16O11/c1-26(57-43(71)37(35(64)24-51)62-39(67)29(52)9-2-4-18-48)38(66)56-25-36(65)58-31(11-6-20-50)44(72)63-22-8-13-34(63)42(70)61-33(23-27-14-16-28(47)17-15-27)41(69)59-30(10-3-5-19-49)40(68)60-32(45(73)74)12-7-21-55-46(53)54/h12,14-17,26,29-31,33-35,37,64H,2-11,13,18-25,48-52H2,1H3,(H,56,66)(H,57,71)(H,58,65)(H,59,69)(H,60,68)(H,61,70)(H,62,67)(H,73,74)(H4,53,54,55)/b32-12-/t26?,29?,30-,31+,33-,34-,35-,37-/m0/s1
• InChIKey: NELQHFBKSJPWGG-RREYQUMTSA-N
• XLogP: -5.69
• TPSA: 476.04 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.22
LogP ≤ 5	-5.69
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)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-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (CID 121246397) is (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)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-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)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-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is CC(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)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O.

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

The InChIKey is NELQHFBKSJPWGG-RREYQUMTSA-N. The full InChI is InChI=1S/C46H77FN16O11/c1-26(57-43(71)37(35(64)24-51)62-39(67)29(52)9-2-4-18-48)38(66)56-25-36(65)58-31(11-6-20-50)44(72)63-22-8-13-34(63)42(70)61-33(23-27-14-16-28(47)17-15-27)41(69)59-30(10-3-5-19-49)40(68)60-32(45(73)74)12-7-21-55-46(53)54/h12,14-17,26,29-31,33-35,37,64H,2-11,13,18-25,48-52H2,1H3,(H,56,66)(H,57,71)(H,58,65)(H,59,69)(H,60,68)(H,61,70)(H,62,67)(H,73,74)(H4,53,54,55)/b32-12-/t26?,29?,30-,31+,33-,34-,35-,37-/m0/s1.

What are the key properties of (Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)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-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid has a molecular weight of 1049.22 g/mol, XLogP of -5.69, 34 rotatable bonds, 16 hydrogen bond donors, and 16 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-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is sourced from PubChem (CID 121246397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).