prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 170591261) has the molecular formula C50H61FN9O14P and a molecular weight of 1062.06 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	170591261
Molecular Formula	C50H61FN9O14P
Molecular Weight	1062.06 g/mol
Exact Mass	1061.41
IUPAC Name	prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COP(=O)(O)OCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)c(CNC)c1)C(C)C
InChI	InChI=1S/C50H61FN9O14P/c1-7-16-71-49(67)59-42(25(3)4)45(63)58-36(10-9-15-54-48(52)66)44(62)55-29-12-11-27(28(17-29)20-53-6)22-73-75(69,70)74-24-39(61)56-35-14-13-30-26(5)34(51)19-37-40(30)41(35)31-21-60-38(43(31)57-37)18-33-32(46(60)64)23-72-47(65)50(33,68)8-2/h7,11-12,17-19,25,35-36,42,53,68H,1,8-10,13-16,20-24H2,2-6H3,(H,55,62)(H,56,61)(H,58,63)(H,59,67)(H,69,70)(H3,52,54,66)/t35-,36-,42-,50-/m0/s1
InChIKey	TVUCRIQSVLMLHY-BVQOEWMKSA-N
XLogP	3.49
TPSA	329.96 Å²
H-Bond Donors	9
H-Bond Acceptors	16
Rotatable Bonds	22
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.06
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 170591261) is prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COP(=O)(O)OCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)c(CNC)c1)C(C)C.

What is the InChIKey of prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is TVUCRIQSVLMLHY-BVQOEWMKSA-N. The full InChI is InChI=1S/C50H61FN9O14P/c1-7-16-71-49(67)59-42(25(3)4)45(63)58-36(10-9-15-54-48(52)66)44(62)55-29-12-11-27(28(17-29)20-53-6)22-73-75(69,70)74-24-39(61)56-35-14-13-30-26(5)34(51)19-37-40(30)41(35)31-21-60-38(43(31)57-37)18-33-32(46(60)64)23-72-47(65)50(33,68)8-2/h7,11-12,17-19,25,35-36,42,53,68H,1,8-10,13-16,20-24H2,2-6H3,(H,55,62)(H,56,61)(H,58,63)(H,59,67)(H,69,70)(H3,52,54,66)/t35-,36-,42-,50-/m0/s1.

What are the key properties of prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

Where does this data come from?

All data for prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[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]-hydroxyphosphoryl]oxymethyl]-3-(methylaminomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170591261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).