(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid

(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid (PubChem CID 163673991) has the molecular formula C58H69FN8O16 and a molecular weight of 1153.23 g/mol. Its IUPAC name is (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name	(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid
PubChem CID	163673991
Molecular Formula	C58H69FN8O16
Molecular Weight	1153.23 g/mol
Exact Mass	1152.48
IUPAC Name	(4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid
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](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)CC(C)=O)C(C)C)cc1)CC3
InChI	InChI=1S/C58H69FN8O16/c1-6-58(80)40-22-44-51-38(25-67(44)54(76)39(40)27-82-55(58)77)49-42(15-14-37-31(5)41(59)23-43(65-51)48(37)49)64-46(71)28-81-19-17-36(69)24-62-57(79)83-26-32-9-12-35(13-10-32)63-52(74)33(8-7-18-61-56(60)78)21-45(70)50(29(2)3)66-53(75)34(20-30(4)68)11-16-47(72)73/h9-10,12-13,22-23,29,33-34,42,50,80H,6-8,11,14-21,24-28H2,1-5H3,(H,62,79)(H,63,74)(H,64,71)(H,66,75)(H,72,73)(H3,60,61,78)/t33-,34-,42+,50+,58+/m1/s1
InChIKey	YPENQTGZILXNMM-CGUIKZDHSA-N
XLogP	4.10
TPSA	359.91 Å²
H-Bond Donors	8
H-Bond Acceptors	17
Rotatable Bonds	28
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.23
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid?

The IUPAC name of (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid (CID 163673991) is (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid.

What is the SMILES notation for (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid?

The canonical SMILES for (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid 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](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)CC(C)=O)C(C)C)cc1)CC3.

What is the InChIKey of (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid?

The InChIKey is YPENQTGZILXNMM-CGUIKZDHSA-N. The full InChI is InChI=1S/C58H69FN8O16/c1-6-58(80)40-22-44-51-38(25-67(44)54(76)39(40)27-82-55(58)77)49-42(15-14-37-31(5)41(59)23-43(65-51)48(37)49)64-46(71)28-81-19-17-36(69)24-62-57(79)83-26-32-9-12-35(13-10-32)63-52(74)33(8-7-18-61-56(60)78)21-45(70)50(29(2)3)66-53(75)34(20-30(4)68)11-16-47(72)73/h9-10,12-13,22-23,29,33-34,42,50,80H,6-8,11,14-21,24-28H2,1-5H3,(H,62,79)(H,63,74)(H,64,71)(H,66,75)(H,72,73)(H3,60,61,78)/t33-,34-,42+,50+,58+/m1/s1.

What are the key properties of (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid?

Where does this data come from?

All data for (4R)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[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]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxoheptanoic acid is sourced from PubChem (CID 163673991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).