(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide

C46H79N9O9 — CID 58528333

About (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide

(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide (PubChem CID 58528333) has the molecular formula C46H79N9O9 and a molecular weight of 902.19 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
• PubChem CID: 58528333
• Molecular Formula: C46H79N9O9
• Molecular Weight: 902.19 g/mol
• Exact Mass: 901.60
• IUPAC Name: (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
• SMILES: CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)CC(CO)C(N)=O
• InChI: InChI=1S/C46H79N9O9/c1-28(2)21-33(45(64)54-36(12-7-9-19-48)40(59)26-34(27-56)42(49)61)25-41(60)38(22-29(3)4)55-44(63)32(11-6-8-18-47)24-39(58)37(13-10-20-52-46(50)51)53-43(62)30(5)23-31-14-16-35(57)17-15-31/h14-17,28-30,32-34,36-38,56-57H,6-13,18-27,47-48H2,1-5H3,(H2,49,61)(H,53,62)(H,54,64)(H,55,63)(H4,50,51,52)/t30-,32+,33+,34?,36-,37-,38-/m0/s1
• InChIKey: RRZJHSXLGMECHI-FYHUVOKHSA-N
• XLogP: 1.63
• TPSA: 338.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.19
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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 (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide (CID 58528333) is (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide is CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)CC(CO)C(N)=O.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide?

The InChIKey is RRZJHSXLGMECHI-FYHUVOKHSA-N. The full InChI is InChI=1S/C46H79N9O9/c1-28(2)21-33(45(64)54-36(12-7-9-19-48)40(59)26-34(27-56)42(49)61)25-41(60)38(22-29(3)4)55-44(63)32(11-6-8-18-47)24-39(58)37(13-10-20-52-46(50)51)53-43(62)30(5)23-31-14-16-35(57)17-15-31/h14-17,28-30,32-34,36-38,56-57H,6-13,18-27,47-48H2,1-5H3,(H2,49,61)(H,53,62)(H,54,64)(H,55,63)(H4,50,51,52)/t30-,32+,33+,34?,36-,37-,38-/m0/s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide?

(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide has a molecular weight of 902.19 g/mol, XLogP of 1.63, 35 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide is sourced from PubChem (CID 58528333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).