(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid

C52H70N10O12S2 — CID 44815344

About (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 44815344) has the molecular formula C52H70N10O12S2 and a molecular weight of 1091.32 g/mol. Its IUPAC name is (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 44815344
• Molecular Formula: C52H70N10O12S2
• Molecular Weight: 1091.32 g/mol
• Exact Mass: 1090.46
• IUPAC Name: (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc2ccccc2CN1)[C@@H](C)O)C(C)(C)S)C(=O)O
• InChI: InChI=1S/C52H70N10O12S2/c1-27(63)41(49(71)62-43(52(3,4)76)50(72)61-42(28(2)64)51(73)74)60-44(66)36(15-9-10-20-53)56-47(69)39(23-32-25-54-35-14-8-7-13-34(32)35)58-46(68)38(21-29-16-18-33(65)19-17-29)57-48(70)40(26-75)59-45(67)37-22-30-11-5-6-12-31(30)24-55-37/h5-8,11-14,16-19,25,27-28,36-43,54-55,63-65,75-76H,9-10,15,20-24,26,53H2,1-4H3,(H,56,69)(H,57,70)(H,58,68)(H,59,67)(H,60,66)(H,61,72)(H,62,71)(H,73,74)/t27-,28-,36+,37+,38+,39+,40+,41+,42+,43-/m1/s1
• InChIKey: ZPHXRICSSFLGEY-FCUBQKRHSA-N
• XLogP: -0.62
• TPSA: 355.53 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.32
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid (CID 44815344) is (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1Cc2ccccc2CN1)[C@@H](C)O)C(C)(C)S)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is ZPHXRICSSFLGEY-FCUBQKRHSA-N. The full InChI is InChI=1S/C52H70N10O12S2/c1-27(63)41(49(71)62-43(52(3,4)76)50(72)61-42(28(2)64)51(73)74)60-44(66)36(15-9-10-20-53)56-47(69)39(23-32-25-54-35-14-8-7-13-34(32)35)58-46(68)38(21-29-16-18-33(65)19-17-29)57-48(70)40(26-75)59-45(67)37-22-30-11-5-6-12-31(30)24-55-37/h5-8,11-14,16-19,25,27-28,36-43,54-55,63-65,75-76H,9-10,15,20-24,26,53H2,1-4H3,(H,56,69)(H,57,70)(H,58,68)(H,59,67)(H,60,66)(H,61,72)(H,62,71)(H,73,74)/t27-,28-,36+,37+,38+,39+,40+,41+,42+,43-/m1/s1.

What are the key properties of (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1091.32 g/mol, XLogP of -0.62, 27 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 44815344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).