3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea

C36H48N12O5 — CID 71592128

About 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea

3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea (PubChem CID 71592128) has the molecular formula C36H48N12O5 and a molecular weight of 728.86 g/mol. Its IUPAC name is 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea
• PubChem CID: 71592128
• Molecular Formula: C36H48N12O5
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.39
• IUPAC Name: 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea
• SMILES: NC(=O)NCCC[C@@H]1/N=C(/N)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)/N=C\1N
• InChI: InChI=1S/C36H48N12O5/c37-31-26(7-3-16-43-36(41)53)46-32(38)28(18-21-10-13-25(49)14-11-21)45-30(50)20-44-33(51)29(19-22-9-12-23-5-1-2-6-24(23)17-22)48-34(52)27(47-31)8-4-15-42-35(39)40/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,47)(H2,38,46)(H,44,51)(H,45,50)(H,48,52)(H4,39,40,42)(H3,41,43,53)/t26-,27-,28+,29-/m0/s1
• InChIKey: AIBIUAMFAJMBOB-FKWFRFQNSA-N
• XLogP: -0.62
• TPSA: 303.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea?

The IUPAC name of 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea (CID 71592128) is 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea.

What is the SMILES notation for 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea?

The canonical SMILES for 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea is NC(=O)NCCC[C@@H]1/N=C(/N)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)/N=C\1N.

What is the InChIKey of 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea?

The InChIKey is AIBIUAMFAJMBOB-FKWFRFQNSA-N. The full InChI is InChI=1S/C36H48N12O5/c37-31-26(7-3-16-43-36(41)53)46-32(38)28(18-21-10-13-25(49)14-11-21)45-30(50)20-44-33(51)29(19-22-9-12-23-5-1-2-6-24(23)17-22)48-34(52)27(47-31)8-4-15-42-35(39)40/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,47)(H2,38,46)(H,44,51)(H,45,50)(H,48,52)(H4,39,40,42)(H3,41,43,53)/t26-,27-,28+,29-/m0/s1.

What are the key properties of 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea?

3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea has a molecular weight of 728.86 g/mol, XLogP of -0.62, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,14R)-3,15-diamino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,4,7,10,13-pentazacyclopentadeca-3,15-dien-2-yl]propylurea is sourced from PubChem (CID 71592128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).