(2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide

C48H68N10O12S2 — CID 134824626

About (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide

(2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide (PubChem CID 134824626) has the molecular formula C48H68N10O12S2 and a molecular weight of 1041.26 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide
• PubChem CID: 134824626
• Molecular Formula: C48H68N10O12S2
• Molecular Weight: 1041.26 g/mol
• Exact Mass: 1040.45
• IUPAC Name: (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O)C(C)(C)S)C(N)=O
• InChI: InChI=1S/C48H68N10O12S2/c1-25(59)37(40(51)63)56-47(70)39(48(3,4)72)58-46(69)38(26(2)60)57-42(65)33(11-8-20-49)52-43(66)34(22-28-12-16-30(61)17-13-28)53-44(67)35(23-29-14-18-31(62)19-15-29)54-45(68)36(24-71)55-41(64)32(50)21-27-9-6-5-7-10-27/h5-7,9-10,12-19,25-26,32-39,59-62,71-72H,8,11,20-24,49-50H2,1-4H3,(H2,51,63)(H,52,66)(H,53,67)(H,54,68)(H,55,64)(H,56,70)(H,57,65)(H,58,69)/t25-,26-,32-,33+,34-,35+,36+,37+,38+,39-/m1/s1
• InChIKey: ONFWUAIXYOEYGH-ITBPARQRSA-N
• XLogP: -2.53
• TPSA: 379.75 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.26
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

The IUPAC name of (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide (CID 134824626) is (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide.

What is the SMILES notation for (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

The canonical SMILES for (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide is C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O)C(C)(C)S)C(N)=O.

What is the InChIKey of (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

The InChIKey is ONFWUAIXYOEYGH-ITBPARQRSA-N. The full InChI is InChI=1S/C48H68N10O12S2/c1-25(59)37(40(51)63)56-47(70)39(48(3,4)72)58-46(69)38(26(2)60)57-42(65)33(11-8-20-49)52-43(66)34(22-28-12-16-30(61)17-13-28)53-44(67)35(23-29-14-18-31(62)19-15-29)54-45(68)36(24-71)55-41(64)32(50)21-27-9-6-5-7-10-27/h5-7,9-10,12-19,25-26,32-39,59-62,71-72H,8,11,20-24,49-50H2,1-4H3,(H2,51,63)(H,52,66)(H,53,67)(H,54,68)(H,55,64)(H,56,70)(H,57,65)(H,58,69)/t25-,26-,32-,33+,34-,35+,36+,37+,38+,39-/m1/s1.

What are the key properties of (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

(2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide has a molecular weight of 1041.26 g/mol, XLogP of -2.53, 28 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide is sourced from PubChem (CID 134824626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).