(3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide

C97H146N14O25 — CID 160844329

About (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide

(3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide (PubChem CID 160844329) has the molecular formula C97H146N14O25 and a molecular weight of 1908.31 g/mol. Its IUPAC name is (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide
• PubChem CID: 160844329
• Molecular Formula: C97H146N14O25
• Molecular Weight: 1908.31 g/mol
• Exact Mass: 1907.06
• IUPAC Name: (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide
• SMILES: CCCCCCCC[C@H](CC(=O)CN(C)C(=O)[C@@H]1CCC(=O)NCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)C1)C(=O)NCC(N)=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CNC(=O)CC[C@@H](C(=O)N(C)CC(=O)C[C@@H](CC(C)C)C(=O)NCC(C)=O)CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)CC1=O
• InChI: InChI=1S/C50H76N8O13.C47H70N6O12/c1-5-7-8-9-10-11-12-32(47(68)55-28-44(53)66)22-38(61)29-58(4)50(71)34-16-20-45(67)54-27-37(60)23-35(21-31-13-17-36(59)18-14-31)49(70)57-46(30(3)6-2)41(63)24-33(15-19-42(51)64)48(69)56-39(26-43(52)65)40(62)25-34;1-9-28(6)43-40(59)21-37(27(4)5)46(64)51-38(22-41(48)60)39(58)20-31(47(65)53(8)25-36(57)19-32(16-26(2)3)44(62)50-23-29(7)54)12-15-42(61)49-24-35(56)18-33(45(63)52-43)17-30-10-13-34(55)14-11-30/h13-14,17-18,30,32-35,39,46,59H,5-12,15-16,19-29H2,1-4H3,(H2,51,64)(H2,52,65)(H2,53,66)(H,54,67)(H,55,68)(H,56,69)(H,57,70);10-11,13-14,26-28,31-33,37-38,43,55H,9,12,15-25H2,1-8H3,(H2,48,60)(H,49,61)(H,50,62)(H,51,64)(H,52,63)/t30-,32+,33+,34+,35+,39-,46-;28-,31+,32+,33+,37-,38-,43-/m00/s1
• InChIKey: SILFMPAOUHAFJU-YXYBIWNVSA-N
• XLogP: 3.02
• TPSA: 639.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1908.31
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide?

The IUPAC name of (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide (CID 160844329) is (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide.

What is the SMILES notation for (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide?

The canonical SMILES for (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide is CCCCCCCC[C@H](CC(=O)CN(C)C(=O)[C@@H]1CCC(=O)NCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)C1)C(=O)NCC(N)=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CNC(=O)CC[C@@H](C(=O)N(C)CC(=O)C[C@@H](CC(C)C)C(=O)NCC(C)=O)CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)CC1=O.

What is the InChIKey of (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide?

The InChIKey is SILFMPAOUHAFJU-YXYBIWNVSA-N. The full InChI is InChI=1S/C50H76N8O13.C47H70N6O12/c1-5-7-8-9-10-11-12-32(47(68)55-28-44(53)66)22-38(61)29-58(4)50(71)34-16-20-45(67)54-27-37(60)23-35(21-31-13-17-36(59)18-14-31)49(70)57-46(30(3)6-2)41(63)24-33(15-19-42(51)64)48(69)56-39(26-43(52)65)40(62)25-34;1-9-28(6)43-40(59)21-37(27(4)5)46(64)51-38(22-41(48)60)39(58)20-31(47(65)53(8)25-36(57)19-32(16-26(2)3)44(62)50-23-29(7)54)12-15-42(61)49-24-35(56)18-33(45(63)52-43)17-30-10-13-34(55)14-11-30/h13-14,17-18,30,32-35,39,46,59H,5-12,15-16,19-29H2,1-4H3,(H2,51,64)(H2,52,65)(H2,53,66)(H,54,67)(H,55,68)(H,56,69)(H,57,70);10-11,13-14,26-28,31-33,37-38,43,55H,9,12,15-25H2,1-8H3,(H2,48,60)(H,49,61)(H,50,62)(H,51,64)(H,52,63)/t30-,32+,33+,34+,35+,39-,46-;28-,31+,32+,33+,37-,38-,43-/m00/s1.

What are the key properties of (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide?

(3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide has a molecular weight of 1908.31 g/mol, XLogP of 3.02, 41 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4R)-4-[(2-amino-2-oxoethyl)carbamoyl]-2-oxododecyl]-3-(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-2,5,8,11,14,19-hexaoxo-1,7,13-triazacycloicosane-17-carboxamide;(3S,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-N-methyl-N-[(4R)-6-methyl-2-oxo-4-(2-oxopropylcarbamoyl)heptyl]-2,5,8,11,14,19-hexaoxo-3-propan-2-yl-1,7,13-triazacycloicosane-17-carboxamide is sourced from PubChem (CID 160844329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).