(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid

C45H81N13O13S — CID 11788009

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (PubChem CID 11788009) has the molecular formula C45H81N13O13S and a molecular weight of 1044.29 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 11788009
• Molecular Formula: C45H81N13O13S
• Molecular Weight: 1044.29 g/mol
• Exact Mass: 1043.58
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)O
• InChI: InChI=1S/C45H81N13O13S/c1-7-24(5)34(56-41(67)32-15-12-18-58(32)43(69)26(47)19-23(3)4)42(68)53-29(20-33(60)61)38(64)51-27(13-9-10-16-46)36(62)55-31(22-72)40(66)54-30(21-59)39(65)52-28(14-11-17-50-45(48)49)37(63)57-35(44(70)71)25(6)8-2/h23-32,34-35,59,72H,7-22,46-47H2,1-6H3,(H,51,64)(H,52,65)(H,53,68)(H,54,66)(H,55,62)(H,56,67)(H,57,63)(H,60,61)(H,70,71)(H4,48,49,50)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1
• InChIKey: FDKUVEVRNQQGCD-ORRYLKCKSA-N
• XLogP: -3.50
• TPSA: 435.28 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.29
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (CID 11788009) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is FDKUVEVRNQQGCD-ORRYLKCKSA-N. The full InChI is InChI=1S/C45H81N13O13S/c1-7-24(5)34(56-41(67)32-15-12-18-58(32)43(69)26(47)19-23(3)4)42(68)53-29(20-33(60)61)38(64)51-27(13-9-10-16-46)36(62)55-31(22-72)40(66)54-30(21-59)39(65)52-28(14-11-17-50-45(48)49)37(63)57-35(44(70)71)25(6)8-2/h23-32,34-35,59,72H,7-22,46-47H2,1-6H3,(H,51,64)(H,52,65)(H,53,68)(H,54,66)(H,55,62)(H,56,67)(H,57,63)(H,60,61)(H,70,71)(H4,48,49,50)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 1044.29 g/mol, XLogP of -3.50, 34 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 11788009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).