(4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid
C76H120N22O25 — CID 25092263
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CO)C(=O)NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)O)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCNC(=O)[C@H](CCC(=O)O)NC(C)=O)NC(=O)[C@H](CCC(=O)NC(=O)[C@@H](C)N)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C76H120N22O25/c1-41(77)64(111)96-59(104)26-24-51-72(119)95-53(20-8-7-12-28-79-66(113)50(87-43(3)100)25-27-62(107)108)76(123)98-33-17-23-58(98)74(121)83-37-60(105)91-48(18-9-13-30-81-68(115)55(35-63(109)110)89-45(5)102)70(117)86-42(2)65(112)94-52(21-11-15-31-82-69(116)56(39-99)90-46(6)103)75(122)97-32-16-22-57(97)73(120)84-38-61(106)92-49(71(118)93-51)19-10-14-29-80-67(114)54(88-44(4)101)34-47-36-78-40-85-47/h36,40-42,48-58,99H,7-35,37-39,77H2,1-6H3,(H,78,85)(H,79,113)(H,80,114)(H,81,115)(H,82,116)(H,83,121)(H,84,120)(H,86,117)(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H,92,106)(H,93,118)(H,94,112)(H,95,119)(H,107,108)(H,109,110)(H,96,104,111)/t41-,42+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1
InChIKeyPYDHRPKCEGBTKN-KIYFNLLHSA-N
MW1741.92 g/mol
LogP-8.23
Rot. Bonds41
About (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid
(4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid (PubChem CID 25092263) has the molecular formula C76H120N22O25 and a molecular weight of 1741.92 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 25092263 |
| Molecular Formula | C76H120N22O25 |
| Molecular Weight | 1741.92 g/mol |
| Exact Mass | 1740.88 |
| IUPAC Name | (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid |
| SMILES | CC(=O)N[C@@H](CO)C(=O)NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)O)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCNC(=O)[C@H](CCC(=O)O)NC(C)=O)NC(=O)[C@H](CCC(=O)NC(=O)[C@@H](C)N)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O |
| InChI | InChI=1S/C76H120N22O25/c1-41(77)64(111)96-59(104)26-24-51-72(119)95-53(20-8-7-12-28-79-66(113)50(87-43(3)100)25-27-62(107)108)76(123)98-33-17-23-58(98)74(121)83-37-60(105)91-48(18-9-13-30-81-68(115)55(35-63(109)110)89-45(5)102)70(117)86-42(2)65(112)94-52(21-11-15-31-82-69(116)56(39-99)90-46(6)103)75(122)97-32-16-22-57(97)73(120)84-38-61(106)92-49(71(118)93-51)19-10-14-29-80-67(114)54(88-44(4)101)34-47-36-78-40-85-47/h36,40-42,48-58,99H,7-35,37-39,77H2,1-6H3,(H,78,85)(H,79,113)(H,80,114)(H,81,115)(H,82,116)(H,83,121)(H,84,120)(H,86,117)(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H,92,106)(H,93,118)(H,94,112)(H,95,119)(H,107,108)(H,109,110)(H,96,104,111)/t41-,42+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1 |
| InChIKey | PYDHRPKCEGBTKN-KIYFNLLHSA-N |
| XLogP | -8.23 |
| TPSA | 701.92 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1741.92 |
| LogP ≤ 5 | -8.23 |
| H-Bond Donors ≤ 5 | 22 |
| 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 (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid (CID 25092263) is (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid is CC(=O)N[C@@H](CO)C(=O)NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)O)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCNC(=O)[C@H](CCC(=O)O)NC(C)=O)NC(=O)[C@H](CCC(=O)NC(=O)[C@@H](C)N)NC(=O)[C@H](CCCCNC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid?
The InChIKey is PYDHRPKCEGBTKN-KIYFNLLHSA-N. The full InChI is InChI=1S/C76H120N22O25/c1-41(77)64(111)96-59(104)26-24-51-72(119)95-53(20-8-7-12-28-79-66(113)50(87-43(3)100)25-27-62(107)108)76(123)98-33-17-23-58(98)74(121)83-37-60(105)91-48(18-9-13-30-81-68(115)55(35-63(109)110)89-45(5)102)70(117)86-42(2)65(112)94-52(21-11-15-31-82-69(116)56(39-99)90-46(6)103)75(122)97-32-16-22-57(97)73(120)84-38-61(106)92-49(71(118)93-51)19-10-14-29-80-67(114)54(88-44(4)101)34-47-36-78-40-85-47/h36,40-42,48-58,99H,7-35,37-39,77H2,1-6H3,(H,78,85)(H,79,113)(H,80,114)(H,81,115)(H,82,116)(H,83,121)(H,84,120)(H,86,117)(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,91,105)(H,92,106)(H,93,118)(H,94,112)(H,95,119)(H,107,108)(H,109,110)(H,96,104,111)/t41-,42+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1.
What are the key properties of (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid?
(4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid has a molecular weight of 1741.92 g/mol, XLogP of -8.23, 41 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-[5-[(3S,6S,9S,15S,21S,24S,27S,33S)-27-[4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]butyl]-21-[4-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]butyl]-9-[4-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]butyl]-6-[3-[[(2R)-2-aminopropanoyl]amino]-3-oxopropyl]-24-methyl-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]pentylamino]-5-oxopentanoic acid is sourced from PubChem (CID 25092263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 25092263 — identifiers, structure, computed properties (public domain)
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