(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid

C78H89N9O20 — CID 158884343

IUPAC(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid
SMILESO=C(CNC(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1)C[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C[C@@H](CO)C(=O)O
InChIInChI=1S/C78H89N9O20/c88-36-47(70(97)84-64(39-91)66(94)24-48(37-89)71(98)85-65(40-92)67(95)25-49(38-90)78(105)106)23-50(93)31-79-69(96)41-107-68-26-46(76(103)86-32-56(72(99)80-60-27-52(60)42-13-5-1-6-14-42)57(33-86)73(100)81-61-28-53(61)43-15-7-2-8-16-43)21-22-51(68)77(104)87-34-58(74(101)82-62-29-54(62)44-17-9-3-10-18-44)59(35-87)75(102)83-63-30-55(63)45-19-11-4-12-20-45/h1-22,26,47-49,52-65,88-92H,23-25,27-41H2,(H,79,96)(H,80,99)(H,81,100)(H,82,101)(H,83,102)(H,84,97)(H,85,98)(H,105,106)/t47-,48-,49-,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeyJDKRUDZKAMRHDC-HBICAPMOSA-N
MW1472.61 g/mol
LogP-0.01
Rot. Bonds37

About (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid

(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid (PubChem CID 158884343) has the molecular formula C78H89N9O20 and a molecular weight of 1472.61 g/mol. Its IUPAC name is (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid.

Molecular Properties

Compound Name(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid
PubChem CID158884343
Molecular FormulaC78H89N9O20
Molecular Weight1472.61 g/mol
Exact Mass1471.62
IUPAC Name(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid
SMILESO=C(CNC(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1)C[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C[C@@H](CO)C(=O)O
InChIInChI=1S/C78H89N9O20/c88-36-47(70(97)84-64(39-91)66(94)24-48(37-89)71(98)85-65(40-92)67(95)25-49(38-90)78(105)106)23-50(93)31-79-69(96)41-107-68-26-46(76(103)86-32-56(72(99)80-60-27-52(60)42-13-5-1-6-14-42)57(33-86)73(100)81-61-28-53(61)43-15-7-2-8-16-43)21-22-51(68)77(104)87-34-58(74(101)82-62-29-54(62)44-17-9-3-10-18-44)59(35-87)75(102)83-63-30-55(63)45-19-11-4-12-20-45/h1-22,26,47-49,52-65,88-92H,23-25,27-41H2,(H,79,96)(H,80,99)(H,81,100)(H,82,101)(H,83,102)(H,84,97)(H,85,98)(H,105,106)/t47-,48-,49-,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeyJDKRUDZKAMRHDC-HBICAPMOSA-N
XLogP-0.01
TPSA443.21 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.61
LogP ≤ 5-0.01
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Analyze (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 154961389
2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid
CID 154961315
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]hexanoic acid
CID 175170951
butyl 3-[2-[2-[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 154970888
(3S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[4-[(3S,4S)-3-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-4-[[(2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154971108
4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-tert-butylbenzoic acid
CID 167356834
(3S,4S)-1-[4-[[(2S)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356710
(3S,4S)-1-[4-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356667
(3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356892
(3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356708
(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357027
(3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357065

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid?
The IUPAC name of (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid (CID 158884343) is (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid.
What is the SMILES notation for (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid?
The canonical SMILES for (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid is O=C(CNC(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1)C[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C[C@@H](CO)C(=O)O.
What is the InChIKey of (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid?
The InChIKey is JDKRUDZKAMRHDC-HBICAPMOSA-N. The full InChI is InChI=1S/C78H89N9O20/c88-36-47(70(97)84-64(39-91)66(94)24-48(37-89)71(98)85-65(40-92)67(95)25-49(38-90)78(105)106)23-50(93)31-79-69(96)41-107-68-26-46(76(103)86-32-56(72(99)80-60-27-52(60)42-13-5-1-6-14-42)57(33-86)73(100)81-61-28-53(61)43-15-7-2-8-16-43)21-22-51(68)77(104)87-34-58(74(101)82-62-29-54(62)44-17-9-3-10-18-44)59(35-87)75(102)83-63-30-55(63)45-19-11-4-12-20-45/h1-22,26,47-49,52-65,88-92H,23-25,27-41H2,(H,79,96)(H,80,99)(H,81,100)(H,82,101)(H,83,102)(H,84,97)(H,85,98)(H,105,106)/t47-,48-,49-,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-/m0/s1.
What are the key properties of (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid?
(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid has a molecular weight of 1472.61 g/mol, XLogP of -0.01, 37 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]-2-(hydroxymethyl)-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoic acid is sourced from PubChem (CID 158884343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).