(4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C52H98N20O13 — CID 121246341

About (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 121246341) has the molecular formula C52H98N20O13 and a molecular weight of 1211.48 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 121246341
• Molecular Formula: C52H98N20O13
• Molecular Weight: 1211.48 g/mol
• Exact Mass: 1210.76
• IUPAC Name: (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)[C@@H](NC(=O)C(N)CCCCN)C(O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN
• InChI: InChI=1S/C52H98N20O13/c1-31(65-50(84)42(39(73)29-58)71-44(78)32(59)13-2-5-21-53)43(77)64-30-40(74)66-37(16-10-25-57)51(85)72-28-12-18-38(72)49(83)70-36(19-20-41(75)76)48(82)68-34(15-4-7-23-55)46(80)69-35(17-11-27-63-52(60)61)47(81)67-33(14-3-6-22-54)45(79)62-26-9-8-24-56/h17,31-34,36-39,42,73H,2-16,18-30,53-59H2,1H3,(H,62,79)(H,64,77)(H,65,84)(H,66,74)(H,67,81)(H,68,82)(H,69,80)(H,70,83)(H,71,78)(H,75,76)(H4,60,61,63)/b35-17-/t31?,32?,33-,34-,36-,37+,38-,39?,42-/m0/s1
• InChIKey: ASRNSZQNDDQDQD-DMDHHPIVSA-N
• XLogP: -7.82
• TPSA: 586.28 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.48
LogP ≤ 5	-7.82
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

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 (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 121246341) is (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CC(NC(=O)[C@@H](NC(=O)C(N)CCCCN)C(O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN.

What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is ASRNSZQNDDQDQD-DMDHHPIVSA-N. The full InChI is InChI=1S/C52H98N20O13/c1-31(65-50(84)42(39(73)29-58)71-44(78)32(59)13-2-5-21-53)43(77)64-30-40(74)66-37(16-10-25-57)51(85)72-28-12-18-38(72)49(83)70-36(19-20-41(75)76)48(82)68-34(15-4-7-23-55)46(80)69-35(17-11-27-63-52(60)61)47(81)67-33(14-3-6-22-54)45(79)62-26-9-8-24-56/h17,31-34,36-39,42,73H,2-16,18-30,53-59H2,1H3,(H,62,79)(H,64,77)(H,65,84)(H,66,74)(H,67,81)(H,68,82)(H,69,80)(H,70,83)(H,71,78)(H,75,76)(H4,60,61,63)/b35-17-/t31?,32?,33-,34-,36-,37+,38-,39?,42-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 1211.48 g/mol, XLogP of -7.82, 45 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121246341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).