[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate

Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C70H94FN11O19 — CID 166952146

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate

SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)COC2/C=C(/C)CCCCC2)C(C)C)cc1)CC3

InChIInChI=1S/C70H94FN11O19/c1-6-70(93)50-32-55-63-48(35-82(55)66(89)49(50)37-100-67(70)90)61-52(19-18-47-43(5)51(71)33-54(79-63)60(47)61)78-59(86)38-98-40-76-57(84)34-75-69(92)101-36-44-14-16-45(17-15-44)77-64(87)53(13-10-21-74-68(72)91)80-65(88)62(41(2)3)81-56(83)20-23-94-25-27-96-29-30-97-28-26-95-24-22-73-58(85)39-99-46-12-9-7-8-11-42(4)31-46/h14-17,31-33,41,46,52-53,62,93H,6-13,18-30,34-40H2,1-5H3,(H,73,85)(H,75,92)(H,76,84)(H,77,87)(H,78,86)(H,80,88)(H,81,83)(H3,72,74,91)/b42-31-/t46?,52-,53-,62-,70-/m0/s1

InChIKeyZCSMLGDATBUXID-VRIRIOLCSA-N

MW1412.58 g/mol

LogP3.53

Rot. Bonds38

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate (PubChem CID 166952146) has the molecular formula C70H94FN11O19 and a molecular weight of 1412.58 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name	[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate
PubChem CID	166952146
Molecular Formula	C70H94FN11O19
Molecular Weight	1412.58 g/mol
Exact Mass	1411.67
IUPAC Name	[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)COC2/C=C(/C)CCCCC2)C(C)C)cc1)CC3
InChI	InChI=1S/C70H94FN11O19/c1-6-70(93)50-32-55-63-48(35-82(55)66(89)49(50)37-100-67(70)90)61-52(19-18-47-43(5)51(71)33-54(79-63)60(47)61)78-59(86)38-98-40-76-57(84)34-75-69(92)101-36-44-14-16-45(17-15-44)77-64(87)53(13-10-21-74-68(72)91)80-65(88)62(41(2)3)81-56(83)20-23-94-25-27-96-29-30-97-28-26-95-24-22-73-58(85)39-99-46-12-9-7-8-11-42(4)31-46/h14-17,31-33,41,46,52-53,62,93H,6-13,18-30,34-40H2,1-5H3,(H,73,85)(H,75,92)(H,76,84)(H,77,87)(H,78,86)(H,80,88)(H,81,83)(H3,72,74,91)/b42-31-/t46?,52-,53-,62-,70-/m0/s1
InChIKey	ZCSMLGDATBUXID-VRIRIOLCSA-N
XLogP	3.53
TPSA	404.85 Å²
H-Bond Donors	10
H-Bond Acceptors	21
Rotatable Bonds	38
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate (CID 166952146) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)COC2/C=C(/C)CCCCC2)C(C)C)cc1)CC3.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate?

The InChIKey is ZCSMLGDATBUXID-VRIRIOLCSA-N. The full InChI is InChI=1S/C70H94FN11O19/c1-6-70(93)50-32-55-63-48(35-82(55)66(89)49(50)37-100-67(70)90)61-52(19-18-47-43(5)51(71)33-54(79-63)60(47)61)78-59(86)38-98-40-76-57(84)34-75-69(92)101-36-44-14-16-45(17-15-44)77-64(87)53(13-10-21-74-68(72)91)80-65(88)62(41(2)3)81-56(83)20-23-94-25-27-96-29-30-97-28-26-95-24-22-73-58(85)39-99-46-12-9-7-8-11-42(4)31-46/h14-17,31-33,41,46,52-53,62,93H,6-13,18-30,34-40H2,1-5H3,(H,73,85)(H,75,92)(H,76,84)(H,77,87)(H,78,86)(H,80,88)(H,81,83)(H3,72,74,91)/b42-31-/t46?,52-,53-,62-,70-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate?

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[[2-[(2Z)-3-methylcyclooct-2-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 166952146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).