N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide

C54H97N13O10 — CID 88573082

About N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide

N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide (PubChem CID 88573082) has the molecular formula C54H97N13O10 and a molecular weight of 1088.45 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide
• PubChem CID: 88573082
• Molecular Formula: C54H97N13O10
• Molecular Weight: 1088.45 g/mol
• Exact Mass: 1087.75
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C)CCCN=C(N)N)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C54H97N13O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-44(71)66-46(38(5)70)52(77)67-45(36(2)3)51(76)63-41(33-39-27-21-20-22-28-39)48(73)62-40(29-25-32-60-54(57)58)47(72)64-43(35-69)50(75)65-42(34-68)49(74)61-37(4)26-24-31-59-53(55)56/h20-22,27-28,36-38,40-43,45-46,68-70H,6-19,23-26,29-35H2,1-5H3,(H,61,74)(H,62,73)(H,63,76)(H,64,72)(H,65,75)(H,66,71)(H,67,77)(H4,55,56,59)(H4,57,58,60)/t37-,38-,40+,41+,42+,43+,45+,46+/m1/s1
• InChIKey: GWPBJTBFLDZRGQ-CCTLJLBTSA-N
• XLogP: 1.03
• TPSA: 393.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.45
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	14
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 N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide?

The IUPAC name of N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide (CID 88573082) is N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide.

What is the SMILES notation for N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide?

The canonical SMILES for N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C)CCCN=C(N)N)C(C)C)[C@@H](C)O.

What is the InChIKey of N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide?

The InChIKey is GWPBJTBFLDZRGQ-CCTLJLBTSA-N. The full InChI is InChI=1S/C54H97N13O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-44(71)66-46(38(5)70)52(77)67-45(36(2)3)51(76)63-41(33-39-27-21-20-22-28-39)48(73)62-40(29-25-32-60-54(57)58)47(72)64-43(35-69)50(75)65-42(34-68)49(74)61-37(4)26-24-31-59-53(55)56/h20-22,27-28,36-38,40-43,45-46,68-70H,6-19,23-26,29-35H2,1-5H3,(H,61,74)(H,62,73)(H,63,76)(H,64,72)(H,65,75)(H,66,71)(H,67,77)(H4,55,56,59)(H4,57,58,60)/t37-,38-,40+,41+,42+,43+,45+,46+/m1/s1.

What are the key properties of N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide?

N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide has a molecular weight of 1088.45 g/mol, XLogP of 1.03, 43 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octadecanamide is sourced from PubChem (CID 88573082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).