(2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid

C88H85N11O29 — CID 177397808

IUPAC(2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid
SMILESO=C(O)CCC(=O)NCCCOc1cccc2c(OCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCCN3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(CCC(=O)NCCCOc3cccc4c(OCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCCN6C(=O)c7ccc8c9c(ccc(c79)C6=O)C(=O)N(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C8=O)cccc34)C5=O)cccc12
InChIInChI=1S/C88H85N11O29/c100-65(27-28-70(105)106)89-31-7-41-127-63-15-3-9-46-48(63)11-1-13-61(46)125-39-5-17-67(102)93-58(43-71(107)108)78(113)91-33-37-98-84(119)54-23-19-50-74-51(20-24-55(76(54)74)85(98)120)81(116)96(80(50)115)35-29-66(101)90-32-8-42-128-64-16-4-10-47-49(64)12-2-14-62(47)126-40-6-18-68(103)94-59(44-72(109)110)79(114)92-34-38-99-86(121)56-25-21-52-75-53(22-26-57(77(56)75)87(99)122)83(118)97(82(52)117)36-30-69(104)95-60(88(123)124)45-73(111)112/h1-4,9-16,19-26,58-60H,5-8,17-18,27-45H2,(H,89,100)(H,90,101)(H,91,113)(H,92,114)(H,93,102)(H,94,103)(H,95,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,123,124)/t58-,59-,60-/m0/s1
InChIKeyBQOMYIIYCKFKEX-RATTXREYSA-N
MW1760.70 g/mol
LogP3.71
Rot. Bonds47

About (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid

(2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid (PubChem CID 177397808) has the molecular formula C88H85N11O29 and a molecular weight of 1760.70 g/mol. Its IUPAC name is (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid
PubChem CID177397808
Molecular FormulaC88H85N11O29
Molecular Weight1760.70 g/mol
Exact Mass1759.55
IUPAC Name(2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid
SMILESO=C(O)CCC(=O)NCCCOc1cccc2c(OCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCCN3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(CCC(=O)NCCCOc3cccc4c(OCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCCN6C(=O)c7ccc8c9c(ccc(c79)C6=O)C(=O)N(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C8=O)cccc34)C5=O)cccc12
InChIInChI=1S/C88H85N11O29/c100-65(27-28-70(105)106)89-31-7-41-127-63-15-3-9-46-48(63)11-1-13-61(46)125-39-5-17-67(102)93-58(43-71(107)108)78(113)91-33-37-98-84(119)54-23-19-50-74-51(20-24-55(76(54)74)85(98)120)81(116)96(80(50)115)35-29-66(101)90-32-8-42-128-64-16-4-10-47-49(64)12-2-14-62(47)126-40-6-18-68(103)94-59(44-72(109)110)79(114)92-34-38-99-86(121)56-25-21-52-75-53(22-26-57(77(56)75)87(99)122)83(118)97(82(52)117)36-30-69(104)95-60(88(123)124)45-73(111)112/h1-4,9-16,19-26,58-60H,5-8,17-18,27-45H2,(H,89,100)(H,90,101)(H,91,113)(H,92,114)(H,93,102)(H,94,103)(H,95,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,123,124)/t58-,59-,60-/m0/s1
InChIKeyBQOMYIIYCKFKEX-RATTXREYSA-N
XLogP3.71
TPSA576.64 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds47
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.70
LogP ≤ 53.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid (CID 177397808) is (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid is O=C(O)CCC(=O)NCCCOc1cccc2c(OCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCCN3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(CCC(=O)NCCCOc3cccc4c(OCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCCN6C(=O)c7ccc8c9c(ccc(c79)C6=O)C(=O)N(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C8=O)cccc34)C5=O)cccc12.
What is the InChIKey of (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid?
The InChIKey is BQOMYIIYCKFKEX-RATTXREYSA-N. The full InChI is InChI=1S/C88H85N11O29/c100-65(27-28-70(105)106)89-31-7-41-127-63-15-3-9-46-48(63)11-1-13-61(46)125-39-5-17-67(102)93-58(43-71(107)108)78(113)91-33-37-98-84(119)54-23-19-50-74-51(20-24-55(76(54)74)85(98)120)81(116)96(80(50)115)35-29-66(101)90-32-8-42-128-64-16-4-10-47-49(64)12-2-14-62(47)126-40-6-18-68(103)94-59(44-72(109)110)79(114)92-34-38-99-86(121)56-25-21-52-75-53(22-26-57(77(56)75)87(99)122)83(118)97(82(52)117)36-30-69(104)95-60(88(123)124)45-73(111)112/h1-4,9-16,19-26,58-60H,5-8,17-18,27-45H2,(H,89,100)(H,90,101)(H,91,113)(H,92,114)(H,93,102)(H,94,103)(H,95,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,123,124)/t58-,59-,60-/m0/s1.
What are the key properties of (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid?
(2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid has a molecular weight of 1760.70 g/mol, XLogP of 3.71, 47 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-[3-[13-[2-[[(2S)-3-carboxy-2-[4-[5-[3-(3-carboxypropanoylamino)propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]propoxy]naphthalen-1-yl]oxybutanoylamino]propanoyl]amino]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propanoylamino]butanedioic acid is sourced from PubChem (CID 177397808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).