(4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C77H106IN9O25S — CID 175618205

About (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 175618205) has the molecular formula C77H106IN9O25S and a molecular weight of 1716.70 g/mol. Its IUPAC name is (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175618205
• Molecular Formula: C77H106IN9O25S
• Molecular Weight: 1716.70 g/mol
• Exact Mass: 1715.61
• IUPAC Name: (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCC(I)(CC)SC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(COC(=O)NCc3c4c(nc5cc6c(cc35)OCO6)-c3cc5c(c(=O)n3C4)COC(=O)[C@]5(O)CC)cc2)C1=O
• InChI: InChI=1S/C77H106IN9O25S/c1-7-10-19-76(78,8-2)113-63-42-66(90)86(73(63)97)21-17-64(88)79-20-23-102-25-27-104-29-31-106-33-35-108-37-36-107-34-32-105-30-28-103-26-24-101-22-18-65(89)83-59(38-48(4)5)71(95)81-49(6)69(93)85-57(15-16-67(91)92)70(94)82-51-13-11-50(12-14-51)45-110-75(99)80-43-53-52-39-61-62(112-47-111-61)41-58(52)84-68-54(53)44-87-60(68)40-56-55(72(87)96)46-109-74(98)77(56,100)9-3/h11-14,39-41,48-49,57,59,63,100H,7-10,15-38,42-47H2,1-6H3,(H,79,88)(H,80,99)(H,81,95)(H,82,94)(H,83,89)(H,85,93)(H,91,92)/t49-,57-,59+,63?,76?,77-/m0/s1
• InChIKey: VOVAGIXWVUQLBR-VMZJVIOESA-N
• XLogP: 5.18
• TPSA: 432.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 53
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1716.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 175618205) is (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CCCCC(I)(CC)SC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(COC(=O)NCc3c4c(nc5cc6c(cc35)OCO6)-c3cc5c(c(=O)n3C4)COC(=O)[C@]5(O)CC)cc2)C1=O.

What is the InChIKey of (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is VOVAGIXWVUQLBR-VMZJVIOESA-N. The full InChI is InChI=1S/C77H106IN9O25S/c1-7-10-19-76(78,8-2)113-63-42-66(90)86(73(63)97)21-17-64(88)79-20-23-102-25-27-104-29-31-106-33-35-108-37-36-107-34-32-105-30-28-103-26-24-101-22-18-65(89)83-59(38-48(4)5)71(95)81-49(6)69(93)85-57(15-16-67(91)92)70(94)82-51-13-11-50(12-14-51)45-110-75(99)80-43-53-52-39-61-62(112-47-111-61)41-58(52)84-68-54(53)44-87-60(68)40-56-55(72(87)96)46-109-74(98)77(56,100)9-3/h11-14,39-41,48-49,57,59,63,100H,7-10,15-38,42-47H2,1-6H3,(H,79,88)(H,80,99)(H,81,95)(H,82,94)(H,83,89)(H,85,93)(H,91,92)/t49-,57-,59+,63?,76?,77-/m0/s1.

What are the key properties of (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1716.70 g/mol, XLogP of 5.18, 53 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]anilino]-4-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(3-iodoheptan-3-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175618205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).