(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
C54H79N11O13S2 — CID 166642521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)C1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C54H79N11O13S2/c1-5-30(2)44-51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79-80-54(21-7-6-8-22-54)28-43(69)58-38(49(73)63-44)26-33-15-19-35(78-4)20-16-33)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-32-13-17-34(67)18-14-32/h13-20,30-31,36-41,44-45,66-67H,5-12,21-29,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44?,45-/m0/s1
InChIKeyXNFZULVFMCTJAC-YZKNTFOMSA-N
MW1154.42 g/mol
LogP-0.41
Rot. Bonds19
About (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 166642521) has the molecular formula C54H79N11O13S2 and a molecular weight of 1154.42 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 166642521 |
| Molecular Formula | C54H79N11O13S2 |
| Molecular Weight | 1154.42 g/mol |
| Exact Mass | 1153.53 |
| IUPAC Name | (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide |
| SMILES | CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O |
| InChI | InChI=1S/C54H79N11O13S2/c1-5-30(2)44-51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79-80-54(21-7-6-8-22-54)28-43(69)58-38(49(73)63-44)26-33-15-19-35(78-4)20-16-33)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-32-13-17-34(67)18-14-32/h13-20,30-31,36-41,44-45,66-67H,5-12,21-29,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44?,45-/m0/s1 |
| InChIKey | XNFZULVFMCTJAC-YZKNTFOMSA-N |
| XLogP | -0.41 |
| TPSA | 385.90 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 80 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1154.42 |
| LogP ≤ 5 | -0.41 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide (CID 166642521) is (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide is CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is XNFZULVFMCTJAC-YZKNTFOMSA-N. The full InChI is InChI=1S/C54H79N11O13S2/c1-5-30(2)44-51(75)64-45(31(3)66)52(76)61-39(27-42(56)68)48(72)62-40(29-79-80-54(21-7-6-8-22-54)28-43(69)58-38(49(73)63-44)26-33-15-19-35(78-4)20-16-33)53(77)65-24-10-12-41(65)50(74)59-36(11-9-23-55)47(71)60-37(46(57)70)25-32-13-17-34(67)18-14-32/h13-20,30-31,36-41,44-45,66-67H,5-12,21-29,55H2,1-4H3,(H2,56,68)(H2,57,70)(H,58,69)(H,59,74)(H,60,71)(H,61,76)(H,62,72)(H,63,73)(H,64,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44?,45-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1154.42 g/mol, XLogP of -0.41, 19 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-1-[(10R,13S,16S,22S)-13-(2-amino-2-oxoethyl)-19-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166642521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 166642521 — identifiers, structure, computed properties (public domain)
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