methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate

C36H38N4O7 — CID 15547602

About methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate

methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate (PubChem CID 15547602) has the molecular formula C36H38N4O7 and a molecular weight of 638.72 g/mol. Its IUPAC name is methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate
• PubChem CID: 15547602
• Molecular Formula: C36H38N4O7
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.27
• IUPAC Name: methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C1(NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
• InChI: InChI=1S/C36H38N4O7/c1-35(2,3)47-34(45)39-19-28(41)37-20-29(42)40-36(33(44)38-21-30(43)46-4)17-24-15-13-22-9-5-7-11-26(22)31(24)32-25(18-36)16-14-23-10-6-8-12-27(23)32/h5-16H,17-21H2,1-4H3,(H,37,41)(H,38,44)(H,39,45)(H,40,42)
• InChIKey: UKBAIGDAYIVXCS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate (CID 15547602) is methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate is COC(=O)CNC(=O)C1(NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.

What is the InChIKey of methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate?

The InChIKey is UKBAIGDAYIVXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O7/c1-35(2,3)47-34(45)39-19-28(41)37-20-29(42)40-36(33(44)38-21-30(43)46-4)17-24-15-13-22-9-5-7-11-26(22)31(24)32-25(18-36)16-14-23-10-6-8-12-27(23)32/h5-16H,17-21H2,1-4H3,(H,37,41)(H,38,44)(H,39,45)(H,40,42).

What are the key properties of methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate?

methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate has a molecular weight of 638.72 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate is sourced from PubChem (CID 15547602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).