[2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate

C67H80F3N9O22S — CID 146573075

About [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate

[2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate (PubChem CID 146573075) has the molecular formula C67H80F3N9O22S and a molecular weight of 1452.48 g/mol. Its IUPAC name is [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate.

Molecular Properties

• Compound Name: [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate
• PubChem CID: 146573075
• Molecular Formula: C67H80F3N9O22S
• Molecular Weight: 1452.48 g/mol
• Exact Mass: 1451.51
• IUPAC Name: [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate
• SMILES: C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)O[C@H]3[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]4C[C@](O)(C(=O)COC(=O)CCCC)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@H]3C)cc2)C(C)C)C1
• InChI: InChI=1S/C67H80F3N9O22S/c1-8-11-17-49(85)97-29-44(80)66(95)26-39-52(59(89)54-53(57(39)87)56(86)38-14-12-16-42(96-7)51(38)58(54)88)43(27-66)100-50-25-41(75-63(92)67(68,69)70)60(35(6)99-50)101-65(94)98-28-36-18-20-37(21-19-36)73-61(90)40(15-13-23-72-64(71)93)74-62(91)55(34(4)5)76-45(81)30-102-24-22-48(84)79-32-77(46(82)9-2)31-78(33-79)47(83)10-3/h9-10,12,14,16,18-21,34-35,40-41,43,50,55,60,87,89,95H,2-3,8,11,13,15,17,22-33H2,1,4-7H3,(H,73,90)(H,74,91)(H,75,92)(H,76,81)(H3,71,72,93)/t35-,40-,41-,43-,50-,55-,60+,66-/m0/s1
• InChIKey: FXGXCGGHXJHYJK-XRSPOSROSA-N
• XLogP: 3.70
• TPSA: 433.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.48
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate?

The IUPAC name of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate (CID 146573075) is [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate.

What is the SMILES notation for [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate?

The canonical SMILES for [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate is C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)O[C@H]3[C@@H](NC(=O)C(F)(F)F)C[C@H](O[C@H]4C[C@](O)(C(=O)COC(=O)CCCC)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@H]3C)cc2)C(C)C)C1.

What is the InChIKey of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate?

The InChIKey is FXGXCGGHXJHYJK-XRSPOSROSA-N. The full InChI is InChI=1S/C67H80F3N9O22S/c1-8-11-17-49(85)97-29-44(80)66(95)26-39-52(59(89)54-53(57(39)87)56(86)38-14-12-16-42(96-7)51(38)58(54)88)43(27-66)100-50-25-41(75-63(92)67(68,69)70)60(35(6)99-50)101-65(94)98-28-36-18-20-37(21-19-36)73-61(90)40(15-13-23-72-64(71)93)74-62(91)55(34(4)5)76-45(81)30-102-24-22-48(84)79-32-77(46(82)9-2)31-78(33-79)47(83)10-3/h9-10,12,14,16,18-21,34-35,40-41,43,50,55,60,87,89,95H,2-3,8,11,13,15,17,22-33H2,1,4-7H3,(H,73,90)(H,74,91)(H,75,92)(H,76,81)(H3,71,72,93)/t35-,40-,41-,43-,50-,55-,60+,66-/m0/s1.

What are the key properties of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate?

[2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate has a molecular weight of 1452.48 g/mol, XLogP of 3.70, 30 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,4S)-4-[(2R,4S,5S,6S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate is sourced from PubChem (CID 146573075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).