1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C90H138N22O24S2 — CID 161195140

About 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 161195140) has the molecular formula C90H138N22O24S2 and a molecular weight of 1982.39 g/mol. Its IUPAC name is 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 161195140
• Molecular Formula: C90H138N22O24S2
• Molecular Weight: 1982.39 g/mol
• Exact Mass: 1981.01
• IUPAC Name: 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: [2H]C([2H])([2H])C(C)CC(NC(=O)C1CCCN1C(=O)C1CSCCCC(=O)NC(Cc2ccc(OC)cc2)C(=O)NC(C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.[2H]C([2H])([2H])C(C)C[C@@H](NC(=O)C1CCCN1C(=O)C1CSCCCC(=O)NC(Cc2ccc(OC)cc2)C(=O)NC(C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
• InChI: InChI=1S/2C45H69N11O12S/c2*1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h2*11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25?,28?,29-,30?,31?,32?,33?,38?;/m1./s1/i2*2D3/t24?,25?,28?,29-,30?,31?,32?,33?,38?
• InChIKey: UUFWUYBQEJRYHU-IFFZHSIISA-N
• XLogP: -5.00
• TPSA: 725.02 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.39
LogP ≤ 5	-5.00
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 161195140) is 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is [2H]C([2H])([2H])C(C)CC(NC(=O)C1CCCN1C(=O)C1CSCCCC(=O)NC(Cc2ccc(OC)cc2)C(=O)NC(C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.[2H]C([2H])([2H])C(C)C[C@@H](NC(=O)C1CCCN1C(=O)C1CSCCCC(=O)NC(Cc2ccc(OC)cc2)C(=O)NC(C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.

What is the InChIKey of 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is UUFWUYBQEJRYHU-IFFZHSIISA-N. The full InChI is InChI=1S/2C45H69N11O12S/c2*1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h2*11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25?,28?,29-,30?,31?,32?,33?,38?;/m1./s1/i2*2D3/t24?,25?,28?,29-,30?,31?,32?,33?,38?;.

What are the key properties of 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1982.39 g/mol, XLogP of -5.00, 38 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 161195140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).