2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid

C33H47N5O8 — CID 146318964

IUPAC2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)c(C(=O)N3CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)CC3)n(C)c2c1
InChIInChI=1S/C33H47N5O8/c1-20(35(5)32(44)46-33(2,3)4)28(39)34-26(21-11-9-8-10-12-21)29(40)37-15-17-38(18-16-37)30(41)27-25(31(42)43)23-14-13-22(45-7)19-24(23)36(27)6/h13-14,19-21,26H,8-12,15-18H2,1-7H3,(H,34,39)(H,42,43)/t20-,26-/m0/s1
InChIKeyBVLUHTHECCWVAP-FNZWTVRRSA-N
MW641.77 g/mol
LogP3.49
Rot. Bonds8

About 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid

2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid (PubChem CID 146318964) has the molecular formula C33H47N5O8 and a molecular weight of 641.77 g/mol. Its IUPAC name is 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid
PubChem CID146318964
Molecular FormulaC33H47N5O8
Molecular Weight641.77 g/mol
Exact Mass641.34
IUPAC Name2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)c(C(=O)N3CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)CC3)n(C)c2c1
InChIInChI=1S/C33H47N5O8/c1-20(35(5)32(44)46-33(2,3)4)28(39)34-26(21-11-9-8-10-12-21)29(40)37-15-17-38(18-16-37)30(41)27-25(31(42)43)23-14-13-22(45-7)19-24(23)36(27)6/h13-14,19-21,26H,8-12,15-18H2,1-7H3,(H,34,39)(H,42,43)/t20-,26-/m0/s1
InChIKeyBVLUHTHECCWVAP-FNZWTVRRSA-N
XLogP3.49
TPSA150.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.77
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid?
The IUPAC name of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid (CID 146318964) is 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid?
The canonical SMILES for 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid is COc1ccc2c(C(=O)O)c(C(=O)N3CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)CC3)n(C)c2c1.
What is the InChIKey of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid?
The InChIKey is BVLUHTHECCWVAP-FNZWTVRRSA-N. The full InChI is InChI=1S/C33H47N5O8/c1-20(35(5)32(44)46-33(2,3)4)28(39)34-26(21-11-9-8-10-12-21)29(40)37-15-17-38(18-16-37)30(41)27-25(31(42)43)23-14-13-22(45-7)19-24(23)36(27)6/h13-14,19-21,26H,8-12,15-18H2,1-7H3,(H,34,39)(H,42,43)/t20-,26-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid?
2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid has a molecular weight of 641.77 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-6-methoxy-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 146318964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).