(3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide

C53H74N14O9 — CID 122190305

IUPAC(3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide
SMILESCC[C@@H](C)[C@@H](N)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@@H](n3cc(CCc4ccccc4)nn3)CN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIInChI=1S/C53H74N14O9/c1-5-30(3)45(55)52(75)60-39-21-22-44(69)57-23-13-12-18-38(47(56)70)59-49(72)40(24-33-27-58-37-17-11-10-16-36(33)37)62-51(74)42-25-35(67-28-34(64-65-67)20-19-32-14-8-7-9-15-32)29-66(42)53(76)46(31(4)6-2)63-50(73)41(26-43(54)68)61-48(39)71/h7-11,14-17,27-28,30-31,35,38-42,45-46,58H,5-6,12-13,18-26,29,55H2,1-4H3,(H2,54,68)(H2,56,70)(H,57,69)(H,59,72)(H,60,75)(H,61,71)(H,62,74)(H,63,73)/t30-,31-,35-,38-,39+,40-,41-,42-,45-,46-/m1/s1
InChIKeyWONKAGSXMJIRBW-LGVBKUBLSA-N
MW1051.26 g/mol
LogP0.21
Rot. Bonds15

About (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide

(3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide (PubChem CID 122190305) has the molecular formula C53H74N14O9 and a molecular weight of 1051.26 g/mol. Its IUPAC name is (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide.

Molecular Properties

Compound Name(3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide
PubChem CID122190305
Molecular FormulaC53H74N14O9
Molecular Weight1051.26 g/mol
Exact Mass1050.58
IUPAC Name(3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide
SMILESCC[C@@H](C)[C@@H](N)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@@H](n3cc(CCc4ccccc4)nn3)CN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIInChI=1S/C53H74N14O9/c1-5-30(3)45(55)52(75)60-39-21-22-44(69)57-23-13-12-18-38(47(56)70)59-49(72)40(24-33-27-58-37-17-11-10-16-36(33)37)62-51(74)42-25-35(67-28-34(64-65-67)20-19-32-14-8-7-9-15-32)29-66(42)53(76)46(31(4)6-2)63-50(73)41(26-43(54)68)61-48(39)71/h7-11,14-17,27-28,30-31,35,38-42,45-46,58H,5-6,12-13,18-26,29,55H2,1-4H3,(H2,54,68)(H2,56,70)(H,57,69)(H,59,72)(H,60,75)(H,61,71)(H,62,74)(H,63,73)/t30-,31-,35-,38-,39+,40-,41-,42-,45-,46-/m1/s1
InChIKeyWONKAGSXMJIRBW-LGVBKUBLSA-N
XLogP0.21
TPSA353.61 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.26
LogP ≤ 50.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide?
The IUPAC name of (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide (CID 122190305) is (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide.
What is the SMILES notation for (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide?
The canonical SMILES for (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide is CC[C@@H](C)[C@@H](N)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@@H](n3cc(CCc4ccccc4)nn3)CN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CC(N)=O)NC1=O.
What is the InChIKey of (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide?
The InChIKey is WONKAGSXMJIRBW-LGVBKUBLSA-N. The full InChI is InChI=1S/C53H74N14O9/c1-5-30(3)45(55)52(75)60-39-21-22-44(69)57-23-13-12-18-38(47(56)70)59-49(72)40(24-33-27-58-37-17-11-10-16-36(33)37)62-51(74)42-25-35(67-28-34(64-65-67)20-19-32-14-8-7-9-15-32)29-66(42)53(76)46(31(4)6-2)63-50(73)41(26-43(54)68)61-48(39)71/h7-11,14-17,27-28,30-31,35,38-42,45-46,58H,5-6,12-13,18-26,29,55H2,1-4H3,(H2,54,68)(H2,56,70)(H,57,69)(H,59,72)(H,60,75)(H,61,71)(H,62,74)(H,63,73)/t30-,31-,35-,38-,39+,40-,41-,42-,45-,46-/m1/s1.
What are the key properties of (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide?
(3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide has a molecular weight of 1051.26 g/mol, XLogP of 0.21, 15 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,18R,21R,24R,26R)-9-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,19,22-hexazabicyclo[22.3.0]heptacosane-18-carboxamide is sourced from PubChem (CID 122190305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).