(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C34H52N4O7 — CID 23647799

IUPAC(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C/C=C/CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25?,26?,27-,29-/m0/s1
InChIKeyKWTWSYDWITXSOY-HWJGHGKNSA-N
MW628.81 g/mol
LogP3.69
Rot. Bonds20

About (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 23647799) has the molecular formula C34H52N4O7 and a molecular weight of 628.81 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID23647799
Molecular FormulaC34H52N4O7
Molecular Weight628.81 g/mol
Exact Mass628.38
IUPAC Name(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C/C=C/CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25?,26?,27-,29-/m0/s1
InChIKeyKWTWSYDWITXSOY-HWJGHGKNSA-N
XLogP3.69
TPSA170.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.81
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 23647799) is (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C/C=C/CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is KWTWSYDWITXSOY-HWJGHGKNSA-N. The full InChI is InChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25?,26?,27-,29-/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 628.81 g/mol, XLogP of 3.69, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(E)-7-methyl-2-propan-2-yloct-4-enoyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 23647799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).