3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C62H91N17O19S2 — CID 123769563

About 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 123769563) has the molecular formula C62H91N17O19S2 and a molecular weight of 1442.64 g/mol. Its IUPAC name is 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 123769563
• Molecular Formula: C62H91N17O19S2
• Molecular Weight: 1442.64 g/mol
• Exact Mass: 1441.61
• IUPAC Name: 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CC1CSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NCC(N)=O)CS1)C(=O)O
• InChI: InChI=1S/C62H91N17O19S2/c1-62(2,3)98-61(97)78-42(60(95)96)24-36-30-99-31-43(71-51(86)29-69-50(85)28-68-49(84)26-64)57(92)75-40(23-34-14-16-35(80)17-15-34)55(90)74-39(22-33-10-5-4-6-11-33)54(89)72-38(18-19-46(65)81)53(88)76-41(25-47(66)82)56(91)77-44(32-100-36)59(94)79-21-9-13-45(79)58(93)73-37(12-7-8-20-63)52(87)70-27-48(67)83/h4-6,10-11,14-17,36-45,80H,7-9,12-13,18-32,63-64H2,1-3H3,(H2,65,81)(H2,66,82)(H2,67,83)(H,68,84)(H,69,85)(H,70,87)(H,71,86)(H,72,89)(H,73,93)(H,74,90)(H,75,92)(H,76,88)(H,77,91)(H,78,97)(H,95,96)
• InChIKey: GSFPJTXQROLQIG-UHFFFAOYSA-N
• XLogP: -6.16
• TPSA: 588.48 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.64
LogP ≤ 5	-6.16
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 123769563) is 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CC1CSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NCC(N)=O)CS1)C(=O)O.

What is the InChIKey of 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is GSFPJTXQROLQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H91N17O19S2/c1-62(2,3)98-61(97)78-42(60(95)96)24-36-30-99-31-43(71-51(86)29-69-50(85)28-68-49(84)26-64)57(92)75-40(23-34-14-16-35(80)17-15-34)55(90)74-39(22-33-10-5-4-6-11-33)54(89)72-38(18-19-46(65)81)53(88)76-41(25-47(66)82)56(91)77-44(32-100-36)59(94)79-21-9-13-45(79)58(93)73-37(12-7-8-20-63)52(87)70-27-48(67)83/h4-6,10-11,14-17,36-45,80H,7-9,12-13,18-32,63-64H2,1-3H3,(H2,65,81)(H2,66,82)(H2,67,83)(H,68,84)(H,69,85)(H,70,87)(H,71,86)(H,72,89)(H,73,93)(H,74,90)(H,75,92)(H,76,88)(H,77,91)(H,78,97)(H,95,96).

What are the key properties of 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1442.64 g/mol, XLogP of -6.16, 29 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[21-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-[2-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-9-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-15-benzyl-18-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-1,4-dithia-7,10,13,16,19-pentazacyclodocos-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 123769563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).