N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide

C50H56N6O18 — CID 59063906

About N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide

N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide (PubChem CID 59063906) has the molecular formula C50H56N6O18 and a molecular weight of 1029.02 g/mol. Its IUPAC name is N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide
• PubChem CID: 59063906
• Molecular Formula: C50H56N6O18
• Molecular Weight: 1029.02 g/mol
• Exact Mass: 1028.37
• IUPAC Name: N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide
• SMILES: C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCCNC(=O)CCCCC(=O)NCCN[C@@H]4C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C6=C(O)c7c(O)cccc7[C@@](C)(O)[C@H]6C[C@@H]45)[C@@H]3C[C@@H]21
• InChI: InChI=1S/C50H56N6O18/c1-47(71)19-7-5-9-25(57)29(19)37(61)31-21(47)17-23-35(39(63)33(45(51)69)43(67)49(23,73)41(31)65)55-15-13-53-27(59)11-3-4-12-28(60)54-14-16-56-36-24-18-22-32(38(62)30-20(48(22,2)72)8-6-10-26(30)58)42(66)50(24,74)44(68)34(40(36)64)46(52)70/h5-10,21-24,35-36,55-58,61-62,67-68,71-74H,3-4,11-18H2,1-2H3,(H2,51,69)(H2,52,70)(H,53,59)(H,54,60)/t21-,22-,23-,24-,35-,36-,47+,48+,49-,50-/m0/s1
• InChIKey: BUMHYGWJJGQVJD-HJRHIZIZSA-N
• XLogP: -1.88
• TPSA: 439.02 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.02
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide?

The IUPAC name of N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide (CID 59063906) is N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide.

What is the SMILES notation for N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide?

The canonical SMILES for N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide is C[C@@]1(O)c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCCNC(=O)CCCCC(=O)NCCN[C@@H]4C(=O)C(C(N)=O)=C(O)[C@@]5(O)C(=O)C6=C(O)c7c(O)cccc7[C@@](C)(O)[C@H]6C[C@@H]45)[C@@H]3C[C@@H]21.

What is the InChIKey of N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide?

The InChIKey is BUMHYGWJJGQVJD-HJRHIZIZSA-N. The full InChI is InChI=1S/C50H56N6O18/c1-47(71)19-7-5-9-25(57)29(19)37(61)31-21(47)17-23-35(39(63)33(45(51)69)43(67)49(23,73)41(31)65)55-15-13-53-27(59)11-3-4-12-28(60)54-14-16-56-36-24-18-22-32(38(62)30-20(48(22,2)72)8-6-10-26(30)58)42(66)50(24,74)44(68)34(40(36)64)46(52)70/h5-10,21-24,35-36,55-58,61-62,67-68,71-74H,3-4,11-18H2,1-2H3,(H2,51,69)(H2,52,70)(H,53,59)(H,54,60)/t21-,22-,23-,24-,35-,36-,47+,48+,49-,50-/m0/s1.

What are the key properties of N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide?

N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide has a molecular weight of 1029.02 g/mol, XLogP of -1.88, 15 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[[(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]amino]ethyl]hexanediamide is sourced from PubChem (CID 59063906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).