(2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

C67H90N16O14S — CID 25081126

About (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 25081126) has the molecular formula C67H90N16O14S and a molecular weight of 1375.62 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 25081126
• Molecular Formula: C67H90N16O14S
• Molecular Weight: 1375.62 g/mol
• Exact Mass: 1374.65
• IUPAC Name: (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C67H90N16O14S/c1-6-37(4)56(66(96)97)83-63(93)51(32-53(69)85)79-64(94)52(35-98)81-62(92)49(30-40-18-11-8-12-19-40)80-65(95)55(36(2)3)82-60(90)47(22-15-27-72-67(70)71)76-54(86)34-74-59(89)48(29-39-16-9-7-10-17-39)77-57(87)38(5)75-61(91)50(31-42-33-73-46-21-14-13-20-44(42)46)78-58(88)45(68)28-41-23-25-43(84)26-24-41/h7-14,16-21,23-26,33,36-38,45,47-52,55-56,73,84,98H,6,15,22,27-32,34-35,68H2,1-5H3,(H2,69,85)(H,74,89)(H,75,91)(H,76,86)(H,77,87)(H,78,88)(H,79,94)(H,80,95)(H,81,92)(H,82,90)(H,83,93)(H,96,97)(H4,70,71,72)/t37-,38-,45-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1
• InChIKey: UCOYTVCJWFTAJD-JAQNEHTFSA-N
• XLogP: -1.38
• TPSA: 497.83 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.62
LogP ≤ 5	-1.38
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 25081126) is (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

The InChIKey is UCOYTVCJWFTAJD-JAQNEHTFSA-N. The full InChI is InChI=1S/C67H90N16O14S/c1-6-37(4)56(66(96)97)83-63(93)51(32-53(69)85)79-64(94)52(35-98)81-62(92)49(30-40-18-11-8-12-19-40)80-65(95)55(36(2)3)82-60(90)47(22-15-27-72-67(70)71)76-54(86)34-74-59(89)48(29-39-16-9-7-10-17-39)77-57(87)38(5)75-61(91)50(31-42-33-73-46-21-14-13-20-44(42)46)78-58(88)45(68)28-41-23-25-43(84)26-24-41/h7-14,16-21,23-26,33,36-38,45,47-52,55-56,73,84,98H,6,15,22,27-32,34-35,68H2,1-5H3,(H2,69,85)(H,74,89)(H,75,91)(H,76,86)(H,77,87)(H,78,88)(H,79,94)(H,80,95)(H,81,92)(H,82,90)(H,83,93)(H,96,97)(H4,70,71,72)/t37-,38-,45-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 1375.62 g/mol, XLogP of -1.38, 39 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 25081126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).