(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

C35H60N12O13 — CID 25270514

About (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 25270514) has the molecular formula C35H60N12O13 and a molecular weight of 856.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 25270514
• Molecular Formula: C35H60N12O13
• Molecular Weight: 856.94 g/mol
• Exact Mass: 856.44
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C35H60N12O13/c1-18(2)28(46-31(56)23-9-6-14-47(23)33(58)22(15-27(52)53)43-24(48)16-37)32(57)44-19(7-3-4-12-36)29(54)41-17-25(49)42-20(8-5-13-40-35(38)39)30(55)45-21(34(59)60)10-11-26(50)51/h18-23,28H,3-17,36-37H2,1-2H3,(H,41,54)(H,42,49)(H,43,48)(H,44,57)(H,45,55)(H,46,56)(H,50,51)(H,52,53)(H,59,60)(H4,38,39,40)/t19-,20-,21-,22-,23-,28-/m0/s1
• InChIKey: QIJSWXRHZDABMH-BDLDONPSSA-N
• XLogP: -5.26
• TPSA: 423.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.94
LogP ≤ 5	-5.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 25270514) is (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The InChIKey is QIJSWXRHZDABMH-BDLDONPSSA-N. The full InChI is InChI=1S/C35H60N12O13/c1-18(2)28(46-31(56)23-9-6-14-47(23)33(58)22(15-27(52)53)43-24(48)16-37)32(57)44-19(7-3-4-12-36)29(54)41-17-25(49)42-20(8-5-13-40-35(38)39)30(55)45-21(34(59)60)10-11-26(50)51/h18-23,28H,3-17,36-37H2,1-2H3,(H,41,54)(H,42,49)(H,43,48)(H,44,57)(H,45,55)(H,46,56)(H,50,51)(H,52,53)(H,59,60)(H4,38,39,40)/t19-,20-,21-,22-,23-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 856.94 g/mol, XLogP of -5.26, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 25270514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).