[3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid

C61H95N14O16P — CID 172637704

About [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid

[3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid (PubChem CID 172637704) has the molecular formula C61H95N14O16P and a molecular weight of 1311.49 g/mol. Its IUPAC name is [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid
• PubChem CID: 172637704
• Molecular Formula: C61H95N14O16P
• Molecular Weight: 1311.49 g/mol
• Exact Mass: 1310.68
• IUPAC Name: [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid
• SMILES: C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCCCN/C(N)=N/CCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCP(=O)(O)O
• InChI: InChI=1S/C61H95N14O16P/c1-43-56(81)73-49(15-12-26-68-60(62)63)58(83)74-50(39-45-16-19-46-13-6-7-14-47(46)37-45)57(82)71-40-53(78)72-51(38-44-17-20-48(76)21-18-44)59(84)75(43)29-11-5-4-10-25-70-61(64)69-24-9-3-2-8-23-65-54(79)41-90-34-33-89-31-28-67-55(80)42-91-35-32-88-30-27-66-52(77)22-36-92(85,86)87/h6-7,13-14,16-21,37,43,49-51,76H,2-5,8-12,15,22-36,38-42H2,1H3,(H,65,79)(H,66,77)(H,67,80)(H,71,82)(H,72,78)(H,73,81)(H,74,83)(H4,62,63,68)(H3,64,69,70)(H2,85,86,87)/t43-,49+,50+,51-/m1/s1
• InChIKey: UDHASPPTBUNORG-IICNJBLBSA-N
• XLogP: -0.81
• TPSA: 453.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.49
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid?

The IUPAC name of [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid (CID 172637704) is [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid.

What is the SMILES notation for [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid?

The canonical SMILES for [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid is C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCCCN/C(N)=N/CCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCP(=O)(O)O.

What is the InChIKey of [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid?

The InChIKey is UDHASPPTBUNORG-IICNJBLBSA-N. The full InChI is InChI=1S/C61H95N14O16P/c1-43-56(81)73-49(15-12-26-68-60(62)63)58(83)74-50(39-45-16-19-46-13-6-7-14-47(46)37-45)57(82)71-40-53(78)72-51(38-44-17-20-48(76)21-18-44)59(84)75(43)29-11-5-4-10-25-70-61(64)69-24-9-3-2-8-23-65-54(79)41-90-34-33-89-31-28-67-55(80)42-91-35-32-88-30-27-66-52(77)22-36-92(85,86)87/h6-7,13-14,16-21,37,43,49-51,76H,2-5,8-12,15,22-36,38-42H2,1H3,(H,65,79)(H,66,77)(H,67,80)(H,71,82)(H,72,78)(H,73,81)(H,74,83)(H4,62,63,68)(H3,64,69,70)(H2,85,86,87)/t43-,49+,50+,51-/m1/s1.

What are the key properties of [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid?

[3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid has a molecular weight of 1311.49 g/mol, XLogP of -0.81, 41 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-[2-[2-[2-[2-[6-[[amino-[6-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]hexylamino]methylidene]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 172637704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).