2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid

C32H58N8O10 — CID 155548934

IUPAC2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C32H58N8O10/c1-16(2)9-20(33)28(46)37-22(11-18(5)6)31(49)39-23(15-41)30(48)36-13-25(43)40-27(19(7)8)32(50)38-21(10-17(3)4)29(47)35-12-24(42)34-14-26(44)45/h16-23,27,41H,9-15,33H2,1-8H3,(H,34,42)(H,35,47)(H,36,48)(H,37,46)(H,38,50)(H,39,49)(H,40,43)(H,44,45)/t20-,21-,22-,23-,27-/m0/s1
InChIKeyBLVUJPBRIOFRCX-DIEJLHDWSA-N
MW714.86 g/mol
LogP-2.53
Rot. Bonds23

About 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid (PubChem CID 155548934) has the molecular formula C32H58N8O10 and a molecular weight of 714.86 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
PubChem CID155548934
Molecular FormulaC32H58N8O10
Molecular Weight714.86 g/mol
Exact Mass714.43
IUPAC Name2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C32H58N8O10/c1-16(2)9-20(33)28(46)37-22(11-18(5)6)31(49)39-23(15-41)30(48)36-13-25(43)40-27(19(7)8)32(50)38-21(10-17(3)4)29(47)35-12-24(42)34-14-26(44)45/h16-23,27,41H,9-15,33H2,1-8H3,(H,34,42)(H,35,47)(H,36,48)(H,37,46)(H,38,50)(H,39,49)(H,40,43)(H,44,45)/t20-,21-,22-,23-,27-/m0/s1
InChIKeyBLVUJPBRIOFRCX-DIEJLHDWSA-N
XLogP-2.53
TPSA287.25 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 5-2.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid (CID 155548934) is 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is BLVUJPBRIOFRCX-DIEJLHDWSA-N. The full InChI is InChI=1S/C32H58N8O10/c1-16(2)9-20(33)28(46)37-22(11-18(5)6)31(49)39-23(15-41)30(48)36-13-25(43)40-27(19(7)8)32(50)38-21(10-17(3)4)29(47)35-12-24(42)34-14-26(44)45/h16-23,27,41H,9-15,33H2,1-8H3,(H,34,42)(H,35,47)(H,36,48)(H,37,46)(H,38,50)(H,39,49)(H,40,43)(H,44,45)/t20-,21-,22-,23-,27-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 714.86 g/mol, XLogP of -2.53, 23 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 155548934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).