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

C47H86N16O15 — CID 45107616

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

(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 45107616) has the molecular formula C47H86N16O15 and a molecular weight of 1115.30 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 45107616
• Molecular Formula: C47H86N16O15
• Molecular Weight: 1115.30 g/mol
• Exact Mass: 1114.65
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)CC)C(=O)O
• InChI: InChI=1S/C47H86N16O15/c1-7-24(5)35(44(76)57-27(14-9-10-16-48)38(70)59-31(21-34(67)68)42(74)63-36(45(77)78)25(6)8-2)62-41(73)30(20-33(65)66)60-43(75)32(22-64)61-40(72)29(19-23(3)4)58-39(71)28(15-12-18-55-47(52)53)56-37(69)26(49)13-11-17-54-46(50)51/h23-32,35-36,64H,7-22,48-49H2,1-6H3,(H,56,69)(H,57,76)(H,58,71)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,65,66)(H,67,68)(H,77,78)(H4,50,51,54)(H4,52,53,55)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,35-,36-/m0/s1
• InChIKey: CWWONZVYQNBYHJ-PUOSTICKSA-N
• XLogP: -5.41
• TPSA: 545.77 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.30
LogP ≤ 5	-5.41
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	16

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,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (CID 45107616) is (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is CWWONZVYQNBYHJ-PUOSTICKSA-N. The full InChI is InChI=1S/C47H86N16O15/c1-7-24(5)35(44(76)57-27(14-9-10-16-48)38(70)59-31(21-34(67)68)42(74)63-36(45(77)78)25(6)8-2)62-41(73)30(20-33(65)66)60-43(75)32(22-64)61-40(72)29(19-23(3)4)58-39(71)28(15-12-18-55-47(52)53)56-37(69)26(49)13-11-17-54-46(50)51/h23-32,35-36,64H,7-22,48-49H2,1-6H3,(H,56,69)(H,57,76)(H,58,71)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,65,66)(H,67,68)(H,77,78)(H4,50,51,54)(H4,52,53,55)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,35-,36-/m0/s1.

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

(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 1115.30 g/mol, XLogP of -5.41, 40 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 45107616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).