bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid

C62H106N6O14 — CID 171382173

IUPACbis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid
SMILESCOCCCOc1cccc(C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1.COCCCOc1cccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H51N3O5.C4H4O4/c2*1-19(2)22(14-21-10-8-11-23(15-21)37-13-9-12-36-7)16-25(30)26(33)17-24(20(3)4)27(34)32-18-29(5,6)28(31)35;5-3(6)1-2-4(7)8/h2*8,10-11,15,19-20,22,24-26,33H,9,12-14,16-18,30H2,1-7H3,(H2,31,35)(H,32,34);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t22-,24?,25-,26-;22-,24-,25-,26-;/m00./s1
InChIKeyFTBQDMWOMOXKOS-YNSVQLJTSA-N
MW1159.56 g/mol
LogP6.28
Rot. Bonds38

About bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid

bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid (PubChem CID 171382173) has the molecular formula C62H106N6O14 and a molecular weight of 1159.56 g/mol. Its IUPAC name is bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid.

Molecular Properties

Compound Namebis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid
PubChem CID171382173
Molecular FormulaC62H106N6O14
Molecular Weight1159.56 g/mol
Exact Mass1158.78
IUPAC Namebis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid
SMILESCOCCCOc1cccc(C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1.COCCCOc1cccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H51N3O5.C4H4O4/c2*1-19(2)22(14-21-10-8-11-23(15-21)37-13-9-12-36-7)16-25(30)26(33)17-24(20(3)4)27(34)32-18-29(5,6)28(31)35;5-3(6)1-2-4(7)8/h2*8,10-11,15,19-20,22,24-26,33H,9,12-14,16-18,30H2,1-7H3,(H2,31,35)(H,32,34);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t22-,24?,25-,26-;22-,24-,25-,26-;/m00./s1
InChIKeyFTBQDMWOMOXKOS-YNSVQLJTSA-N
XLogP6.28
TPSA348.40 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001159.56
LogP ≤ 56.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid?
The IUPAC name of bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid (CID 171382173) is bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid.
What is the SMILES notation for bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid?
The canonical SMILES for bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid is COCCCOc1cccc(C[C@@H](C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1.COCCCOc1cccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid?
The InChIKey is FTBQDMWOMOXKOS-YNSVQLJTSA-N. The full InChI is InChI=1S/2C29H51N3O5.C4H4O4/c2*1-19(2)22(14-21-10-8-11-23(15-21)37-13-9-12-36-7)16-25(30)26(33)17-24(20(3)4)27(34)32-18-29(5,6)28(31)35;5-3(6)1-2-4(7)8/h2*8,10-11,15,19-20,22,24-26,33H,9,12-14,16-18,30H2,1-7H3,(H2,31,35)(H,32,34);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t22-,24?,25-,26-;22-,24-,25-,26-;/m00./s1.
What are the key properties of bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid?
bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid has a molecular weight of 1159.56 g/mol, XLogP of 6.28, 38 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide);(E)-but-2-enedioic acid is sourced from PubChem (CID 171382173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).