(2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide

C44H68N12O13 — CID 144649103

About (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 144649103) has the molecular formula C44H68N12O13 and a molecular weight of 973.10 g/mol. Its IUPAC name is (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 144649103
• Molecular Formula: C44H68N12O13
• Molecular Weight: 973.10 g/mol
• Exact Mass: 972.50
• IUPAC Name: (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H]1CN[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CCC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
• InChI: InChI=1S/C44H68N12O13/c1-5-23(4)32-18-48-27(10-12-34(45)59)40(65)53-31(17-35(46)60)42(67)52-28(11-13-37(62)49-20-38(63)51-30(41(66)55-32)15-24-6-8-25(57)9-7-24)44(69)56-21-26(58)16-33(56)43(68)54-29(14-22(2)3)39(64)50-19-36(47)61/h6-9,22-23,26-33,48,57-58H,5,10-21H2,1-4H3,(H2,45,59)(H2,46,60)(H2,47,61)(H,49,62)(H,50,64)(H,51,63)(H,52,67)(H,53,65)(H,54,68)(H,55,66)/t23-,26+,27-,28-,29-,30-,31-,32+,33-/m0/s1
• InChIKey: ZLXIYXLTBLJRLZ-OBAXXXHYSA-N
• XLogP: -4.98
• TPSA: 405.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.10
LogP ≤ 5	-4.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide (CID 144649103) is (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide is CC[C@H](C)[C@H]1CN[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CCC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1.

What is the InChIKey of (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is ZLXIYXLTBLJRLZ-OBAXXXHYSA-N. The full InChI is InChI=1S/C44H68N12O13/c1-5-23(4)32-18-48-27(10-12-34(45)59)40(65)53-31(17-35(46)60)42(67)52-28(11-13-37(62)49-20-38(63)51-30(41(66)55-32)15-24-6-8-25(57)9-7-24)44(69)56-21-26(58)16-33(56)43(68)54-29(14-22(2)3)39(64)50-19-36(47)61/h6-9,22-23,26-33,48,57-58H,5,10-21H2,1-4H3,(H2,45,59)(H2,46,60)(H2,47,61)(H,49,62)(H,50,64)(H,51,63)(H,52,67)(H,53,65)(H,54,68)(H,55,66)/t23-,26+,27-,28-,29-,30-,31-,32+,33-/m0/s1.

What are the key properties of (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 973.10 g/mol, XLogP of -4.98, 17 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-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]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 144649103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).