[4-[[(2S)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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

C59H73N9O19S — CID 146573066

About [4-[[(2S)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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 146573066) has the molecular formula C59H73N9O19S and a molecular weight of 1244.34 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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: 146573066
• Molecular Formula: C59H73N9O19S
• Molecular Weight: 1244.34 g/mol
• Exact Mass: 1243.47
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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(C)=O)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](OC4C[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/C59H73N9O19S/c1-8-42(72)67-26-66(32(6)70)27-68(28-67)43(73)18-20-88-25-41(71)65-49(29(2)3)56(80)63-37(12-10-19-61-57(60)81)55(79)62-34-16-14-33(15-17-34)24-85-58(82)64-38-21-44(86-30(4)50(38)74)87-40-23-59(83,31(5)69)22-36-46(40)54(78)48-47(52(36)76)51(75)35-11-9-13-39(84-7)45(35)53(48)77/h8-9,11,13-17,29-30,37-38,40,44,49-50,74,76,78,83H,1,10,12,18-28H2,2-7H3,(H,62,79)(H,63,80)(H,64,82)(H,65,71)(H3,60,61,81)/t30-,37-,38-,40?,44-,49-,50+,59-/m0/s1
• InChIKey: HUDNABZQVBYZIA-SKWJWAMVSA-N
• XLogP: 1.71
• TPSA: 401.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.34
LogP ≤ 5	1.71
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)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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 146573066) is [4-[[(2S)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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(C)=O)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](OC4C[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)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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 HUDNABZQVBYZIA-SKWJWAMVSA-N. The full InChI is InChI=1S/C59H73N9O19S/c1-8-42(72)67-26-66(32(6)70)27-68(28-67)43(73)18-20-88-25-41(71)65-49(29(2)3)56(80)63-37(12-10-19-61-57(60)81)55(79)62-34-16-14-33(15-17-34)24-85-58(82)64-38-21-44(86-30(4)50(38)74)87-40-23-59(83,31(5)69)22-36-46(40)54(78)48-47(52(36)76)51(75)35-11-9-13-39(84-7)45(35)53(48)77/h8-9,11,13-17,29-30,37-38,40,44,49-50,74,76,78,83H,1,10,12,18-28H2,2-7H3,(H,62,79)(H,63,80)(H,64,82)(H,65,71)(H3,60,61,81)/t30-,37-,38-,40?,44-,49-,50+,59-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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 1244.34 g/mol, XLogP of 1.71, 23 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(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 146573066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).