5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide

C52H84N10O10 — CID 123687781

About 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide

5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide (PubChem CID 123687781) has the molecular formula C52H84N10O10 and a molecular weight of 1009.30 g/mol. Its IUPAC name is 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide
• PubChem CID: 123687781
• Molecular Formula: C52H84N10O10
• Molecular Weight: 1009.30 g/mol
• Exact Mass: 1008.64
• IUPAC Name: 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide
• SMILES: COc1c(OCC(=O)NC(CCCN)C(=O)NCCNCCNC(C)C)cc2oc3cc(OCC(=O)NC(CCCN)C(=O)NCCNCCNC(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
• InChI: InChI=1S/C52H84N10O10/c1-32(2)14-16-36-40(70-30-44(63)61-38(12-10-18-53)51(67)59-26-22-55-20-24-57-34(5)6)28-42-47(48(36)65)49(66)46-37(17-15-33(3)4)50(69-9)43(29-41(46)72-42)71-31-45(64)62-39(13-11-19-54)52(68)60-27-23-56-21-25-58-35(7)8/h14-15,28-29,34-35,38-39,55-58,65H,10-13,16-27,30-31,53-54H2,1-9H3,(H,59,67)(H,60,68)(H,61,63)(H,62,64)
• InChIKey: BBSXRAWSCUHINB-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 294.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.30
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide?

The IUPAC name of 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide (CID 123687781) is 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide.

What is the SMILES notation for 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide?

The canonical SMILES for 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide is COc1c(OCC(=O)NC(CCCN)C(=O)NCCNCCNC(C)C)cc2oc3cc(OCC(=O)NC(CCCN)C(=O)NCCNCCNC(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.

What is the InChIKey of 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide?

The InChIKey is BBSXRAWSCUHINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84N10O10/c1-32(2)14-16-36-40(70-30-44(63)61-38(12-10-18-53)51(67)59-26-22-55-20-24-57-34(5)6)28-42-47(48(36)65)49(66)46-37(17-15-33(3)4)50(69-9)43(29-41(46)72-42)71-31-45(64)62-39(13-11-19-54)52(68)60-27-23-56-21-25-58-35(7)8/h14-15,28-29,34-35,38-39,55-58,65H,10-13,16-27,30-31,53-54H2,1-9H3,(H,59,67)(H,60,68)(H,61,63)(H,62,64).

What are the key properties of 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide?

5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide has a molecular weight of 1009.30 g/mol, XLogP of 2.29, 35 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[6-[2-[[5-amino-1-oxo-1-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]pentan-2-yl]amino]-2-oxoethoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]-N-[2-[2-(propan-2-ylamino)ethylamino]ethyl]pentanamide is sourced from PubChem (CID 123687781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).