(2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C58H90BrN21O11S2 — CID 175859933

About (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175859933) has the molecular formula C58H90BrN21O11S2 and a molecular weight of 1401.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175859933
• Molecular Formula: C58H90BrN21O11S2
• Molecular Weight: 1401.53 g/mol
• Exact Mass: 1399.58
• IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(Br)CN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C58H90BrN21O11S2/c1-31(72-52(87)43(29-92)78-47(82)36(61)15-9-21-68-56(62)63)46(81)73-38(18-10-22-69-57(64)65)48(83)75-40(24-32-12-3-2-4-13-32)49(84)77-42(26-34(59)28-71-58(66)67)51(86)76-41(25-33-27-70-37-16-6-5-14-35(33)37)50(85)79-44(30-93)53(88)74-39(17-7-8-20-60)54(89)80-23-11-19-45(80)55(90)91/h2-6,12-14,16,27,31,34,36,38-45,70,92-93H,7-11,15,17-26,28-30,60-61H2,1H3,(H,72,87)(H,73,81)(H,74,88)(H,75,83)(H,76,86)(H,77,84)(H,78,82)(H,79,85)(H,90,91)(H4,62,63,68)(H4,64,65,69)(H4,66,67,71)/t31-,34?,36+,38+,39+,40-,41-,42+,43+,44+,45+/m1/s1
• InChIKey: PTTSOCIYMVEKCU-CLKYRGIFSA-N
• XLogP: -4.22
• TPSA: 551.44 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.53
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 175859933) is (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is C[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(Br)CN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is PTTSOCIYMVEKCU-CLKYRGIFSA-N. The full InChI is InChI=1S/C58H90BrN21O11S2/c1-31(72-52(87)43(29-92)78-47(82)36(61)15-9-21-68-56(62)63)46(81)73-38(18-10-22-69-57(64)65)48(83)75-40(24-32-12-3-2-4-13-32)49(84)77-42(26-34(59)28-71-58(66)67)51(86)76-41(25-33-27-70-37-16-6-5-14-35(33)37)50(85)79-44(30-93)53(88)74-39(17-7-8-20-60)54(89)80-23-11-19-45(80)55(90)91/h2-6,12-14,16,27,31,34,36,38-45,70,92-93H,7-11,15,17-26,28-30,60-61H2,1H3,(H,72,87)(H,73,81)(H,74,88)(H,75,83)(H,76,86)(H,77,84)(H,78,82)(H,79,85)(H,90,91)(H4,62,63,68)(H4,64,65,69)(H4,66,67,71)/t31-,34?,36+,38+,39+,40-,41-,42+,43+,44+,45+/m1/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1401.53 g/mol, XLogP of -4.22, 40 rotatable bonds, 20 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-bromo-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175859933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).