[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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

Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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 165015940) has the molecular formula C56H69FN8O14 and a molecular weight of 1099.22 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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	165015940
Molecular Formula	C56H69FN8O14
Molecular Weight	1099.22 g/mol
Exact Mass	1098.50
IUPAC Name	[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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	[3H]CCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)CCOCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)cc1)C(C)C
InChI	InChI=1S/C56H69FN8O14/c1-6-19-76-21-17-45(68)64-49(30(3)4)44(67)22-33(9-8-18-59-54(58)73)51(70)61-34-12-10-32(11-13-34)27-79-55(74)60-25-35(66)16-20-77-29-46(69)62-41-15-14-36-31(5)40(57)24-42-47(36)48(41)37-26-65-43(50(37)63-42)23-39-38(52(65)71)28-78-53(72)56(39,75)7-2/h10-13,23-24,30,33,41,49,75H,6-9,14-22,25-29H2,1-5H3,(H,60,74)(H,61,70)(H,62,69)(H,64,68)(H3,58,59,73)/t33-,41+,49+,56+/m1/s1/i1T
InChIKey	FQQDDNADTYKZIP-OZAKOUOHSA-N
XLogP	4.45
TPSA	314.77 Å²
H-Bond Donors	7
H-Bond Acceptors	16
Rotatable Bonds	28
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.22
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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 165015940) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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 [3H]CCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)CCOCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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 FQQDDNADTYKZIP-OZAKOUOHSA-N. The full InChI is InChI=1S/C56H69FN8O14/c1-6-19-76-21-17-45(68)64-49(30(3)4)44(67)22-33(9-8-18-59-54(58)73)51(70)61-34-12-10-32(11-13-34)27-79-55(74)60-25-35(66)16-20-77-29-46(69)62-41-15-14-36-31(5)40(57)24-42-47(36)48(41)37-26-65-43(50(37)63-42)23-39-38(52(65)71)28-78-53(72)56(39,75)7-2/h10-13,23-24,30,33,41,49,75H,6-9,14-22,25-29H2,1-5H3,(H,60,74)(H,61,70)(H,62,69)(H,64,68)(H3,58,59,73)/t33-,41+,49+,56+/m1/s1/i1T.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-tritiopropoxy)propanoylamino]heptanoyl]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 165015940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).