[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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate

C60H73N9O19S — CID 146573769

About [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate

[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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate (PubChem CID 146573769) has the molecular formula C60H73N9O19S and a molecular weight of 1256.35 g/mol. Its IUPAC name is [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate.

Molecular Properties

• Compound Name: [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
• PubChem CID: 146573769
• Molecular Formula: C60H73N9O19S
• Molecular Weight: 1256.35 g/mol
• Exact Mass: 1255.47
• IUPAC Name: [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
• 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)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2)C(C)C)C1
• InChI: InChI=1S/C60H73N9O19S/c1-8-42(72)67-27-68(43(73)9-2)29-69(28-67)44(74)19-21-89-26-41(71)66-50(30(3)4)57(81)64-37(13-11-20-62-58(61)82)56(80)63-34-17-15-33(16-18-34)25-86-59(83)65-38-22-45(87-31(5)51(38)75)88-40-24-60(84,32(6)70)23-36-47(40)55(79)49-48(53(36)77)52(76)35-12-10-14-39(85-7)46(35)54(49)78/h8-10,12,14-18,30-31,37-38,40,45,50-51,75,77,79,84H,1-2,11,13,19-29H2,3-7H3,(H,63,80)(H,64,81)(H,65,83)(H,66,71)(H3,61,62,82)/t31-,37-,38-,40-,45-,50-,51+,60-/m0/s1
• InChIKey: JRUYJYPEIAKQMS-MOCDHCDESA-N
• XLogP: 1.88
• TPSA: 401.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.35
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?

The IUPAC name of [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate (CID 146573769) is [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate.

What is the SMILES notation for [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?

The canonical SMILES for [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate 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)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(C)=O)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2)C(C)C)C1.

What is the InChIKey of [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?

The InChIKey is JRUYJYPEIAKQMS-MOCDHCDESA-N. The full InChI is InChI=1S/C60H73N9O19S/c1-8-42(72)67-27-68(43(73)9-2)29-69(28-67)44(74)19-21-89-26-41(71)66-50(30(3)4)57(81)64-37(13-11-20-62-58(61)82)56(80)63-34-17-15-33(16-18-34)25-86-59(83)65-38-22-45(87-31(5)51(38)75)88-40-24-60(84,32(6)70)23-36-47(40)55(79)49-48(53(36)77)52(76)35-12-10-14-39(85-7)46(35)54(49)78/h8-10,12,14-18,30-31,37-38,40,45,50-51,75,77,79,84H,1-2,11,13,19-29H2,3-7H3,(H,63,80)(H,64,81)(H,65,83)(H,66,71)(H3,61,62,82)/t31-,37-,38-,40-,45-,50-,51+,60-/m0/s1.

What are the key properties of [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?

[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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate has a molecular weight of 1256.35 g/mol, XLogP of 1.88, 24 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [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]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate is sourced from PubChem (CID 146573769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).