[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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)carbamate

C55H72N12O15S — CID 146573772

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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 146573772) has the molecular formula C55H72N12O15S and a molecular weight of 1173.32 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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 146573772
• Molecular Formula: C55H72N12O15S
• Molecular Weight: 1173.32 g/mol
• Exact Mass: 1172.50
• 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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)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(CCO)CCNc3ccc(NCCNCCO)c4c3C(=O)c3c(O)ccc(O)c3C4=O)cc2)C(C)C)C1
• InChI: InChI=1S/C55H72N12O15S/c1-5-42(73)65-30-66(43(74)6-2)32-67(31-65)44(75)17-27-83-29-41(72)63-49(33(3)4)53(79)62-38(8-7-18-60-54(56)80)52(78)61-35-11-9-34(10-12-35)28-82-55(81)64(24-26-69)23-21-59-37-14-13-36(58-20-19-57-22-25-68)45-46(37)51(77)48-40(71)16-15-39(70)47(48)50(45)76/h5-6,9-16,33,38,49,57-59,68-71H,1-2,7-8,17-32H2,3-4H3,(H,61,78)(H,62,79)(H,63,72)(H3,56,60,80)/t38-,49-/m0/s1
• InChIKey: OPIYVTOURXASJA-PDMWITDRSA-N
• XLogP: 0.79
• TPSA: 384.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.32
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', '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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)carbamate (CID 146573772) 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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)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(CCO)CCNc3ccc(NCCNCCO)c4c3C(=O)c3c(O)ccc(O)c3C4=O)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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is OPIYVTOURXASJA-PDMWITDRSA-N. The full InChI is InChI=1S/C55H72N12O15S/c1-5-42(73)65-30-66(43(74)6-2)32-67(31-65)44(75)17-27-83-29-41(72)63-49(33(3)4)53(79)62-38(8-7-18-60-54(56)80)52(78)61-35-11-9-34(10-12-35)28-82-55(81)64(24-26-69)23-21-59-37-14-13-36(58-20-19-57-22-25-68)45-46(37)51(77)48-40(71)16-15-39(70)47(48)50(45)76/h5-6,9-16,33,38,49,57-59,68-71H,1-2,7-8,17-32H2,3-4H3,(H,61,78)(H,62,79)(H,63,72)(H3,56,60,80)/t38-,49-/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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 1173.32 g/mol, XLogP of 0.79, 31 rotatable bonds, 12 hydrogen bond donors, and 19 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-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 146573772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).