(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid

C80H102ClN15O14 — CID 102090748

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid
SMILES[H]/N=C(\O)[C@@H](C)/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](Cc1ccc(/N=C(\C)O)cc1)/N=C(\O)[C@H](Cc1ccc(/N=C(\C)O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](Cc1cccnc1)/N=C(\O)[C@@H](Cc1ccc(Cl)cc1)/N=C(\O)[C@H](Cc1ccc2ccccc2c1)/N=C(\C)O
InChIInChI=1S/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/t48-,62+,63+,64+,65-,66-,67+,68-,69+,70+/m1/s1
InChIKeyZWNUQDJANZGVFO-ITULWGTLSA-N
MW1533.24 g/mol
LogP13.32
Rot. Bonds40

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid (PubChem CID 102090748) has the molecular formula C80H102ClN15O14 and a molecular weight of 1533.24 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid
PubChem CID102090748
Molecular FormulaC80H102ClN15O14
Molecular Weight1533.24 g/mol
Exact Mass1531.74
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid
SMILES[H]/N=C(\O)[C@@H](C)/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](Cc1ccc(/N=C(\C)O)cc1)/N=C(\O)[C@H](Cc1ccc(/N=C(\C)O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](Cc1cccnc1)/N=C(\O)[C@@H](Cc1ccc(Cl)cc1)/N=C(\O)[C@H](Cc1ccc2ccccc2c1)/N=C(\C)O
InChIInChI=1S/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/t48-,62+,63+,64+,65-,66-,67+,68-,69+,70+/m1/s1
InChIKeyZWNUQDJANZGVFO-ITULWGTLSA-N
XLogP13.32
TPSA468.03 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001533.24
LogP ≤ 513.32
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid (CID 102090748) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid is [H]/N=C(\O)[C@@H](C)/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](Cc1ccc(/N=C(\C)O)cc1)/N=C(\O)[C@H](Cc1ccc(/N=C(\C)O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](Cc1cccnc1)/N=C(\O)[C@@H](Cc1ccc(Cl)cc1)/N=C(\O)[C@H](Cc1ccc2ccccc2c1)/N=C(\C)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid?
The InChIKey is ZWNUQDJANZGVFO-ITULWGTLSA-N. The full InChI is InChI=1S/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/t48-,62+,63+,64+,65-,66-,67+,68-,69+,70+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid has a molecular weight of 1533.24 g/mol, XLogP of 13.32, 40 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2S)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-pyridin-3-ylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-3-[4-(1-hydroxyethylideneamino)phenyl]propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid is sourced from PubChem (CID 102090748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).