[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate

Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C71H98FN11O19 — CID 174358917

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate

SMILESCc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)COCN(C)C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)COC2CCCCCCC2)C(C)C)cc1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)C(C)C

InChIInChI=1S/C71H98FN11O19/c1-42(2)63(81-57(84)22-25-95-27-29-97-31-32-98-30-28-96-26-24-74-58(85)40-100-47-13-10-8-7-9-11-14-47)66(89)80-54(15-12-23-75-69(73)92)65(88)77-46-18-16-45(17-19-46)37-102-70(93)76-35-60(87)82(6)41-99-39-59(86)78-53-21-20-48-44(5)52(72)34-55-61(48)62(53)49-36-83-56(64(49)79-55)33-51-50(67(83)90)38-101-68(91)71(51,94)43(3)4/h16-19,33-34,42-43,47,53-54,63,94H,7-15,20-32,35-41H2,1-6H3,(H,74,85)(H,76,93)(H,77,88)(H,78,86)(H,80,89)(H,81,84)(H3,73,75,92)/t53-,54-,63-,71-/m0/s1

InChIKeyIBXALQDCHRQCGC-HSCKSYQVSA-N

MW1428.62 g/mol

LogP3.95

Rot. Bonds38

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate (PubChem CID 174358917) has the molecular formula C71H98FN11O19 and a molecular weight of 1428.62 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name	[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate
PubChem CID	174358917
Molecular Formula	C71H98FN11O19
Molecular Weight	1428.62 g/mol
Exact Mass	1427.70
IUPAC Name	[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate
SMILES	Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)COCN(C)C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)COC2CCCCCCC2)C(C)C)cc1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)C(C)C
InChI	InChI=1S/C71H98FN11O19/c1-42(2)63(81-57(84)22-25-95-27-29-97-31-32-98-30-28-96-26-24-74-58(85)40-100-47-13-10-8-7-9-11-14-47)66(89)80-54(15-12-23-75-69(73)92)65(88)77-46-18-16-45(17-19-46)37-102-70(93)76-35-60(87)82(6)41-99-39-59(86)78-53-21-20-48-44(5)52(72)34-55-61(48)62(53)49-36-83-56(64(49)79-55)33-51-50(67(83)90)38-101-68(91)71(51,94)43(3)4/h16-19,33-34,42-43,47,53-54,63,94H,7-15,20-32,35-41H2,1-6H3,(H,74,85)(H,76,93)(H,77,88)(H,78,86)(H,80,89)(H,81,84)(H3,73,75,92)/t53-,54-,63-,71-/m0/s1
InChIKey	IBXALQDCHRQCGC-HSCKSYQVSA-N
XLogP	3.95
TPSA	396.06 Å²
H-Bond Donors	9
H-Bond Acceptors	21
Rotatable Bonds	38
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	9
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'}

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate (CID 174358917) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)COCN(C)C(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)COC2CCCCCCC2)C(C)C)cc1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate?

The InChIKey is IBXALQDCHRQCGC-HSCKSYQVSA-N. The full InChI is InChI=1S/C71H98FN11O19/c1-42(2)63(81-57(84)22-25-95-27-29-97-31-32-98-30-28-96-26-24-74-58(85)40-100-47-13-10-8-7-9-11-14-47)66(89)80-54(15-12-23-75-69(73)92)65(88)77-46-18-16-45(17-19-46)37-102-70(93)76-35-60(87)82(6)41-99-39-59(86)78-53-21-20-48-44(5)52(72)34-55-61(48)62(53)49-36-83-56(64(49)79-55)33-51-50(67(83)90)38-101-68(91)71(51,94)43(3)4/h16-19,33-34,42-43,47,53-54,63,94H,7-15,20-32,35-41H2,1-6H3,(H,74,85)(H,76,93)(H,77,88)(H,78,86)(H,80,89)(H,81,84)(H3,73,75,92)/t53-,54-,63-,71-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate?

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[(2-cyclooctyloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propan-2-yl-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]methyl-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 174358917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).