N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide

C46H70N12O12 — CID 76684139

About N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide

N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 76684139) has the molecular formula C46H70N12O12 and a molecular weight of 983.14 g/mol. Its IUPAC name is N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 76684139
• Molecular Formula: C46H70N12O12
• Molecular Weight: 983.14 g/mol
• Exact Mass: 982.52
• IUPAC Name: N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide
• SMILES: C=C1N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2CCCC2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CCC(=O)N(C)CC(=O)N[C@H]1Cc1ccc(O)cc1
• InChI: InChI=1S/C46H70N12O12/c1-7-25(4)40-45(69)53-29(14-16-35(47)60)42(66)55-33(21-36(48)61)43(67)54-30(46(70)58-18-8-9-34(58)44(68)56-32(19-24(2)3)41(65)50-22-37(49)62)15-17-39(64)57(6)23-38(63)52-31(26(5)51-40)20-27-10-12-28(59)13-11-27/h10-13,24-25,29-34,40,51,59H,5,7-9,14-23H2,1-4,6H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,65)(H,52,63)(H,53,69)(H,54,67)(H,55,66)(H,56,68)/t25-,29-,30-,31-,32-,33-,34?,40-/m0/s1
• InChIKey: LAWORVJJYFEEQK-QDRDAMKISA-N
• XLogP: -3.09
• TPSA: 376.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.14
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide (CID 76684139) is N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide is C=C1N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2CCCC2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CCC(=O)N(C)CC(=O)N[C@H]1Cc1ccc(O)cc1.

What is the InChIKey of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is LAWORVJJYFEEQK-QDRDAMKISA-N. The full InChI is InChI=1S/C46H70N12O12/c1-7-25(4)40-45(69)53-29(14-16-35(47)60)42(66)55-33(21-36(48)61)43(67)54-30(46(70)58-18-8-9-34(58)44(68)56-32(19-24(2)3)41(65)50-22-37(49)62)15-17-39(64)57(6)23-38(63)52-31(26(5)51-40)20-27-10-12-28(59)13-11-27/h10-13,24-25,29-34,40,51,59H,5,7-9,14-23H2,1-4,6H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,65)(H,52,63)(H,53,69)(H,54,67)(H,55,66)(H,56,68)/t25-,29-,30-,31-,32-,33-,34?,40-/m0/s1.

What are the key properties of N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide?

N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 983.14 g/mol, XLogP of -3.09, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 76684139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).