(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C45H67N13O15S2 — CID 155552982

About (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 155552982) has the molecular formula C45H67N13O15S2 and a molecular weight of 1094.24 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 155552982
• Molecular Formula: C45H67N13O15S2
• Molecular Weight: 1094.24 g/mol
• Exact Mass: 1093.43
• IUPAC Name: (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C45H67N13O15S2/c1-23(62)35(58-41(69)31(20-61)55-39(67)28(16-25-11-6-3-7-12-25)53-36(64)26(46)15-24-9-4-2-5-10-24)43(71)56-30(19-60)40(68)57-32(21-74)42(70)52-27(13-8-14-49-45(47)48)38(66)54-29(18-59)37(65)50-17-34(63)51-33(22-75)44(72)73/h2-7,9-12,23,26-33,35,59-62,74-75H,8,13-22,46H2,1H3,(H,50,65)(H,51,63)(H,52,70)(H,53,64)(H,54,66)(H,55,67)(H,56,71)(H,57,68)(H,58,69)(H,72,73)(H4,47,48,49)/t23-,26+,27+,28+,29+,30+,31+,32+,33+,35+/m1/s1
• InChIKey: YFAYLIVRSZLSMB-UQCCIXCHSA-N
• XLogP: -7.85
• TPSA: 470.54 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.24
LogP ≤ 5	-7.85
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

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 (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 155552982) is (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YFAYLIVRSZLSMB-UQCCIXCHSA-N. The full InChI is InChI=1S/C45H67N13O15S2/c1-23(62)35(58-41(69)31(20-61)55-39(67)28(16-25-11-6-3-7-12-25)53-36(64)26(46)15-24-9-4-2-5-10-24)43(71)56-30(19-60)40(68)57-32(21-74)42(70)52-27(13-8-14-49-45(47)48)38(66)54-29(18-59)37(65)50-17-34(63)51-33(22-75)44(72)73/h2-7,9-12,23,26-33,35,59-62,74-75H,8,13-22,46H2,1H3,(H,50,65)(H,51,63)(H,52,70)(H,53,64)(H,54,66)(H,55,67)(H,56,71)(H,57,68)(H,58,69)(H,72,73)(H4,47,48,49)/t23-,26+,27+,28+,29+,30+,31+,32+,33+,35+/m1/s1.

What are the key properties of (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1094.24 g/mol, XLogP of -7.85, 33 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 155552982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).