(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C70H98N18O16S2 — CID 44585868

About (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 44585868) has the molecular formula C70H98N18O16S2 and a molecular weight of 1511.80 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 44585868
• Molecular Formula: C70H98N18O16S2
• Molecular Weight: 1511.80 g/mol
• Exact Mass: 1510.68
• IUPAC Name: (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N1CC[C@H](NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)S)[C@@H](C)O)C1=O
• InChI: InChI=1S/C70H98N18O16S2/c1-38(2)28-53(63(98)83-50(31-42-20-22-44(90)23-21-42)67(102)87-26-13-19-52(87)62(97)84-51(36-105)68(103)104)88-27-24-46(66(88)101)79-54(91)34-76-59(94)47(29-40-14-8-6-9-15-40)82-60(95)49(32-43-33-74-37-78-43)80-55(92)35-77-64(99)56(39(3)89)85-65(100)57(70(4,5)106)86-61(96)48(30-41-16-10-7-11-17-41)81-58(93)45(71)18-12-25-75-69(72)73/h6-11,14-17,20-23,33,37-39,45-53,56-57,89-90,105-106H,12-13,18-19,24-32,34-36,71H2,1-5H3,(H,74,78)(H,76,94)(H,77,99)(H,79,91)(H,80,92)(H,81,93)(H,82,95)(H,83,98)(H,84,97)(H,85,100)(H,86,96)(H,103,104)(H4,72,73,75)/t39-,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+,57-/m1/s1
• InChIKey: BZLGZSVSBLSGHW-WTHXZABOSA-N
• XLogP: -3.38
• TPSA: 528.48 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.80
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 44585868) is (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)N1CC[C@H](NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)S)[C@@H](C)O)C1=O.

What is the InChIKey of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is BZLGZSVSBLSGHW-WTHXZABOSA-N. The full InChI is InChI=1S/C70H98N18O16S2/c1-38(2)28-53(63(98)83-50(31-42-20-22-44(90)23-21-42)67(102)87-26-13-19-52(87)62(97)84-51(36-105)68(103)104)88-27-24-46(66(88)101)79-54(91)34-76-59(94)47(29-40-14-8-6-9-15-40)82-60(95)49(32-43-33-74-37-78-43)80-55(92)35-77-64(99)56(39(3)89)85-65(100)57(70(4,5)106)86-61(96)48(30-41-16-10-7-11-17-41)81-58(93)45(71)18-12-25-75-69(72)73/h6-11,14-17,20-23,33,37-39,45-53,56-57,89-90,105-106H,12-13,18-19,24-32,34-36,71H2,1-5H3,(H,74,78)(H,76,94)(H,77,99)(H,79,91)(H,80,92)(H,81,93)(H,82,95)(H,83,98)(H,84,97)(H,85,100)(H,86,96)(H,103,104)(H4,72,73,75)/t39-,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+,57-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1511.80 g/mol, XLogP of -3.38, 40 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-2-oxopyrrolidin-1-yl]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 44585868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).