[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate — IUPAC name, SMILES, InChIKey & properties

About [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate (PubChem CID 163416790) has the molecular formula C45H50FN7O11 and a molecular weight of 883.93 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate.

Molecular Properties

Compound Name	[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate
PubChem CID	163416790
Molecular Formula	C45H50FN7O11
Molecular Weight	883.93 g/mol
Exact Mass	883.36
IUPAC Name	[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1)CC3
InChI	InChI=1S/C45H50FN7O11/c1-4-45(61)31-16-35-39-29(19-53(35)41(57)30(31)21-63-42(45)58)38-33(12-11-28-24(3)32(46)17-34(52-39)37(28)38)51-36(55)22-62-15-13-27(54)18-49-44(60)64-20-25-7-9-26(10-8-25)50-40(56)23(2)6-5-14-48-43(47)59/h7-10,16-17,23,33,61H,4-6,11-15,18-22H2,1-3H3,(H,49,60)(H,50,56)(H,51,55)(H3,47,48,59)/t23-,33-,45-/m0/s1
InChIKey	CPQFQDOBYLOOAC-QTTUAFAUSA-N
XLogP	3.56
TPSA	259.37 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	17
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.93
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate (CID 163416790) is [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCCC(=O)CNC(=O)OCc1ccc(NC(=O)[C@@H](C)CCCNC(N)=O)cc1)CC3.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate?

The InChIKey is CPQFQDOBYLOOAC-QTTUAFAUSA-N. The full InChI is InChI=1S/C45H50FN7O11/c1-4-45(61)31-16-35-39-29(19-53(35)41(57)30(31)21-63-42(45)58)38-33(12-11-28-24(3)32(46)17-34(52-39)37(28)38)51-36(55)22-62-15-13-27(54)18-49-44(60)64-20-25-7-9-26(10-8-25)50-40(56)23(2)6-5-14-48-43(47)59/h7-10,16-17,23,33,61H,4-6,11-15,18-22H2,1-3H3,(H,49,60)(H,50,56)(H,51,55)(H3,47,48,59)/t23-,33-,45-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate?

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-[4-[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]-2-oxobutyl]carbamate is sourced from PubChem (CID 163416790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).