(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid

C56H94N16O19 — CID 170923198

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (PubChem CID 170923198) has the molecular formula C56H94N16O19 and a molecular weight of 1295.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
• PubChem CID: 170923198
• Molecular Formula: C56H94N16O19
• Molecular Weight: 1295.46 g/mol
• Exact Mass: 1294.69
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C56H94N16O19/c1-8-26(3)42(52(87)68-35(25-39(78)79)47(82)66-33(55(90)91)17-18-38(76)77)69-48(83)34(24-37(57)75)67-45(80)31(14-10-11-20-62-51(86)41-28(5)19-22-61-41)65-53(88)44(30(7)74)71-49(84)36-16-13-23-72(36)54(89)43(27(4)9-2)70-46(81)32(15-12-21-63-56(59)60)64-50(85)40(58)29(6)73/h22,26-36,40-44,73-74H,8-21,23-25,58H2,1-7H3,(H2,57,75)(H,62,86)(H,64,85)(H,65,88)(H,66,82)(H,67,80)(H,68,87)(H,69,83)(H,70,81)(H,71,84)(H,76,77)(H,78,79)(H,90,91)(H4,59,60,63)/t26-,27-,28+,29+,30+,31-,32-,33-,34-,35-,36-,40-,41+,42-,43-,44-/m0/s1
• InChIKey: WNVFZNKMMXISTI-OPBHSPOISA-N
• XLogP: -5.84
• TPSA: 580.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.46
LogP ≤ 5	-5.84
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

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 (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (CID 170923198) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

The InChIKey is WNVFZNKMMXISTI-OPBHSPOISA-N. The full InChI is InChI=1S/C56H94N16O19/c1-8-26(3)42(52(87)68-35(25-39(78)79)47(82)66-33(55(90)91)17-18-38(76)77)69-48(83)34(24-37(57)75)67-45(80)31(14-10-11-20-62-51(86)41-28(5)19-22-61-41)65-53(88)44(30(7)74)71-49(84)36-16-13-23-72(36)54(89)43(27(4)9-2)70-46(81)32(15-12-21-63-56(59)60)64-50(85)40(58)29(6)73/h22,26-36,40-44,73-74H,8-21,23-25,58H2,1-7H3,(H2,57,75)(H,62,86)(H,64,85)(H,65,88)(H,66,82)(H,67,80)(H,68,87)(H,69,83)(H,70,81)(H,71,84)(H,76,77)(H,78,79)(H,90,91)(H4,59,60,63)/t26-,27-,28+,29+,30+,31-,32-,33-,34-,35-,36-,40-,41+,42-,43-,44-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid has a molecular weight of 1295.46 g/mol, XLogP of -5.84, 41 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 170923198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).