4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid
C81H112N20O21S — CID 155529811
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIInChI=1S/C81H112N20O21S/c1-44(102)69-79(120)97-60(39-50-41-89-53-15-7-6-14-52(50)53)76(117)93-55(23-25-63(84)104)72(113)98-62(43-123-35-29-57(91-67(108)27-28-68(109)110)73(114)92-56(74(115)100-69)24-26-64(85)105)77(118)94-58(37-46-18-21-51(22-19-46)122-34-32-83)75(116)95-59(38-47-17-20-48-12-4-5-13-49(48)36-47)78(119)101-81(3,30-9-10-31-82)80(121)99-54(16-8-11-33-88-45(2)103)71(112)96-61(40-65(86)106)70(111)90-42-66(87)107/h4-7,12-15,17-22,36,41,44,54-62,69,89,102H,8-11,16,23-35,37-40,42-43,82-83H2,1-3H3,(H2,84,104)(H2,85,105)(H2,86,106)(H2,87,107)(H,88,103)(H,90,111)(H,91,108)(H,92,114)(H,93,117)(H,94,118)(H,95,116)(H,96,112)(H,97,120)(H,98,113)(H,99,121)(H,100,115)(H,101,119)(H,109,110)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,69+,81+/m1/s1
InChIKeySFRVCJZKRWLTRM-QQVIFTEYSA-N
MW1733.97 g/mol
LogP-4.76
Rot. Bonds44
About 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid
4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid (PubChem CID 155529811) has the molecular formula C81H112N20O21S and a molecular weight of 1733.97 g/mol. Its IUPAC name is 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid |
|---|---|
| PubChem CID | 155529811 |
| Molecular Formula | C81H112N20O21S |
| Molecular Weight | 1733.97 g/mol |
| Exact Mass | 1732.80 |
| IUPAC Name | 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid |
| SMILES | CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O |
| InChI | InChI=1S/C81H112N20O21S/c1-44(102)69-79(120)97-60(39-50-41-89-53-15-7-6-14-52(50)53)76(117)93-55(23-25-63(84)104)72(113)98-62(43-123-35-29-57(91-67(108)27-28-68(109)110)73(114)92-56(74(115)100-69)24-26-64(85)105)77(118)94-58(37-46-18-21-51(22-19-46)122-34-32-83)75(116)95-59(38-47-17-20-48-12-4-5-13-49(48)36-47)78(119)101-81(3,30-9-10-31-82)80(121)99-54(16-8-11-33-88-45(2)103)71(112)96-61(40-65(86)106)70(111)90-42-66(87)107/h4-7,12-15,17-22,36,41,44,54-62,69,89,102H,8-11,16,23-35,37-40,42-43,82-83H2,1-3H3,(H2,84,104)(H2,85,105)(H2,86,106)(H2,87,107)(H,88,103)(H,90,111)(H,91,108)(H,92,114)(H,93,117)(H,94,118)(H,95,116)(H,96,112)(H,97,120)(H,98,113)(H,99,121)(H,100,115)(H,101,119)(H,109,110)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,69+,81+/m1/s1 |
| InChIKey | SFRVCJZKRWLTRM-QQVIFTEYSA-N |
| XLogP | -4.76 |
| TPSA | 685.25 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1733.97 |
| LogP ≤ 5 | -4.76 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid (CID 155529811) is 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid is CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O.
What is the InChIKey of 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid?
The InChIKey is SFRVCJZKRWLTRM-QQVIFTEYSA-N. The full InChI is InChI=1S/C81H112N20O21S/c1-44(102)69-79(120)97-60(39-50-41-89-53-15-7-6-14-52(50)53)76(117)93-55(23-25-63(84)104)72(113)98-62(43-123-35-29-57(91-67(108)27-28-68(109)110)73(114)92-56(74(115)100-69)24-26-64(85)105)77(118)94-58(37-46-18-21-51(22-19-46)122-34-32-83)75(116)95-59(38-47-17-20-48-12-4-5-13-49(48)36-47)78(119)101-81(3,30-9-10-31-82)80(121)99-54(16-8-11-33-88-45(2)103)71(112)96-61(40-65(86)106)70(111)90-42-66(87)107/h4-7,12-15,17-22,36,41,44,54-62,69,89,102H,8-11,16,23-35,37-40,42-43,82-83H2,1-3H3,(H2,84,104)(H2,85,105)(H2,86,106)(H2,87,107)(H,88,103)(H,90,111)(H,91,108)(H,92,114)(H,93,117)(H,94,118)(H,95,116)(H,96,112)(H,97,120)(H,98,113)(H,99,121)(H,100,115)(H,101,119)(H,109,110)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,69+,81+/m1/s1.
What are the key properties of 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid?
4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid has a molecular weight of 1733.97 g/mol, XLogP of -4.76, 44 rotatable bonds, 22 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6S,9S,12S,15S,18S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicos-18-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155529811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155529811 — identifiers, structure, computed properties (public domain)
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