(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C49H79N11O16 — CID 10034112

About (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 10034112) has the molecular formula C49H79N11O16 and a molecular weight of 1078.23 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• PubChem CID: 10034112
• Molecular Formula: C49H79N11O16
• Molecular Weight: 1078.23 g/mol
• Exact Mass: 1077.57
• IUPAC Name: (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(C)C)C(=O)O
• InChI: InChI=1S/C49H79N11O16/c1-9-27(8)40(49(75)76)59-37(64)21-52-42(68)33(19-28-13-11-10-12-14-28)57-48(74)39(26(6)7)60-46(72)32(18-25(4)5)55-43(69)30(15-16-36(51)63)53-44(70)31(17-24(2)3)56-47(73)35(23-62)58-45(71)34(20-38(65)66)54-41(67)29(50)22-61/h10-14,24-27,29-35,39-40,61-62H,9,15-23,50H2,1-8H3,(H2,51,63)(H,52,68)(H,53,70)(H,54,67)(H,55,69)(H,56,73)(H,57,74)(H,58,71)(H,59,64)(H,60,72)(H,65,66)(H,75,76)/t27-,29-,30-,31-,32-,33-,34-,35-,39-,40-/m0/s1
• InChIKey: BQJRYTLNSXAPQS-ZSDPNEGOSA-N
• XLogP: -3.85
• TPSA: 446.07 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.23
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 10034112) is (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(C)C)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The InChIKey is BQJRYTLNSXAPQS-ZSDPNEGOSA-N. The full InChI is InChI=1S/C49H79N11O16/c1-9-27(8)40(49(75)76)59-37(64)21-52-42(68)33(19-28-13-11-10-12-14-28)57-48(74)39(26(6)7)60-46(72)32(18-25(4)5)55-43(69)30(15-16-36(51)63)53-44(70)31(17-24(2)3)56-47(73)35(23-62)58-45(71)34(20-38(65)66)54-41(67)29(50)22-61/h10-14,24-27,29-35,39-40,61-62H,9,15-23,50H2,1-8H3,(H2,51,63)(H,52,68)(H,53,70)(H,54,67)(H,55,69)(H,56,73)(H,57,74)(H,58,71)(H,59,64)(H,60,72)(H,65,66)(H,75,76)/t27-,29-,30-,31-,32-,33-,34-,35-,39-,40-/m0/s1.

What are the key properties of (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 1078.23 g/mol, XLogP of -3.85, 35 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 10034112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).