(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C42H74N14O14S — CID 11506267

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 11506267) has the molecular formula C42H74N14O14S and a molecular weight of 1031.20 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 11506267
• Molecular Formula: C42H74N14O14S
• Molecular Weight: 1031.20 g/mol
• Exact Mass: 1030.52
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C42H74N14O14S/c1-22(59)32(38(66)49-24(14-19-71-2)34(62)51-26(41(69)70)9-5-16-48-42(46)47)54-35(63)27(20-57)52-36(64)29-10-7-18-56(29)40(68)28(21-58)53-37(65)30-11-6-17-55(30)39(67)25(8-3-4-15-43)50-33(61)23(44)12-13-31(45)60/h22-30,32,57-59H,3-21,43-44H2,1-2H3,(H2,45,60)(H,49,66)(H,50,61)(H,51,62)(H,52,64)(H,53,65)(H,54,63)(H,69,70)(H4,46,47,48)/t22-,23+,24+,25+,26+,27+,28+,29+,30+,32+/m1/s1
• InChIKey: QWVJDJVWVOEVTO-QEMZDBFJSA-N
• XLogP: -7.14
• TPSA: 472.74 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.20
LogP ≤ 5	-7.14
H-Bond Donors ≤ 5	15
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 11506267) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is QWVJDJVWVOEVTO-QEMZDBFJSA-N. The full InChI is InChI=1S/C42H74N14O14S/c1-22(59)32(38(66)49-24(14-19-71-2)34(62)51-26(41(69)70)9-5-16-48-42(46)47)54-35(63)27(20-57)52-36(64)29-10-7-18-56(29)40(68)28(21-58)53-37(65)30-11-6-17-55(30)39(67)25(8-3-4-15-43)50-33(61)23(44)12-13-31(45)60/h22-30,32,57-59H,3-21,43-44H2,1-2H3,(H2,45,60)(H,49,66)(H,50,61)(H,51,62)(H,52,64)(H,53,65)(H,54,63)(H,69,70)(H4,46,47,48)/t22-,23+,24+,25+,26+,27+,28+,29+,30+,32+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1031.20 g/mol, XLogP of -7.14, 32 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 11506267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).