(3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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

C44H64N8O14 — CID 158065902

About (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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

(3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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 (PubChem CID 158065902) has the molecular formula C44H64N8O14 and a molecular weight of 929.04 g/mol. Its IUPAC name is (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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.

Molecular Properties

• Compound Name: (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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
• PubChem CID: 158065902
• Molecular Formula: C44H64N8O14
• Molecular Weight: 929.04 g/mol
• Exact Mass: 928.45
• IUPAC Name: (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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
• SMILES: 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)CC(C(=O)NCC(N)=O)[C@H](C)O)CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)CC1=O
• InChI: InChI=1S/C44H64N8O14/c1-5-23(2)40-35(58)16-26(8-12-36(45)59)41(63)50-33(19-37(46)60)34(57)17-27(44(66)52(4)22-31(56)18-32(24(3)53)43(65)49-21-38(47)61)9-13-39(62)48-20-30(55)15-28(42(64)51-40)14-25-6-10-29(54)11-7-25/h6-7,10-11,23-24,26-28,32-33,40,53-54H,5,8-9,12-22H2,1-4H3,(H2,45,59)(H2,46,60)(H2,47,61)(H,48,62)(H,49,65)(H,50,63)(H,51,64)/t23-,24-,26+,27+,28+,32?,33-,40-/m0/s1
• InChIKey: FLFHQNDSWKYTLJ-ZVUILRTBSA-N
• XLogP: -2.26
• TPSA: 374.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.04
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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?

The IUPAC name of (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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 (CID 158065902) is (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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.

What is the SMILES notation for (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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?

The canonical SMILES for (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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 is 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)CC(C(=O)NCC(N)=O)[C@H](C)O)CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)CC1=O.

What is the InChIKey of (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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?

The InChIKey is FLFHQNDSWKYTLJ-ZVUILRTBSA-N. The full InChI is InChI=1S/C44H64N8O14/c1-5-23(2)40-35(58)16-26(8-12-36(45)59)41(63)50-33(19-37(46)60)34(57)17-27(44(66)52(4)22-31(56)18-32(24(3)53)43(65)49-21-38(47)61)9-13-39(62)48-20-30(55)15-28(42(64)51-40)14-25-6-10-29(54)11-7-25/h6-7,10-11,23-24,26-28,32-33,40,53-54H,5,8-9,12-22H2,1-4H3,(H2,45,59)(H2,46,60)(H2,47,61)(H,48,62)(H,49,65)(H,50,63)(H,51,64)/t23-,24-,26+,27+,28+,32?,33-,40-/m0/s1.

What are the key properties of (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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?

(3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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 has a molecular weight of 929.04 g/mol, XLogP of -2.26, 18 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,17R,20S)-20-(2-amino-2-oxoethyl)-N-[(4S,5S)-4-[(2-amino-2-oxoethyl)carbamoyl]-5-hydroxy-2-oxohexyl]-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 is sourced from PubChem (CID 158065902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).