(2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide

C46H75N9O9 — CID 91054414

IUPAC(2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide
SMILESCOCCOc1ccc(CN(C[C@H](CCc2ccccc2)NC(=O)[C@@](O)(NC(=O)N(C)CCN2CCOCC2)C(C)C)NC(=O)[C@@H](NC(=O)N(C)CCN2CCOCC2)C(C)C)cc1
InChIInChI=1S/C46H75N9O9/c1-35(2)41(48-44(58)51(5)19-21-53-23-27-62-28-24-53)42(56)50-55(33-38-14-17-40(18-15-38)64-32-31-61-7)34-39(16-13-37-11-9-8-10-12-37)47-43(57)46(60,36(3)4)49-45(59)52(6)20-22-54-25-29-63-30-26-54/h8-12,14-15,17-18,35-36,39,41,60H,13,16,19-34H2,1-7H3,(H,47,57)(H,48,58)(H,49,59)(H,50,56)/t39-,41-,46+/m0/s1
InChIKeyJBCIEPHUZIETDV-JLQKVOGBSA-N
MW898.16 g/mol
LogP1.98
Rot. Bonds25

About (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide

(2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide (PubChem CID 91054414) has the molecular formula C46H75N9O9 and a molecular weight of 898.16 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide
PubChem CID91054414
Molecular FormulaC46H75N9O9
Molecular Weight898.16 g/mol
Exact Mass897.57
IUPAC Name(2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide
SMILESCOCCOc1ccc(CN(C[C@H](CCc2ccccc2)NC(=O)[C@@](O)(NC(=O)N(C)CCN2CCOCC2)C(C)C)NC(=O)[C@@H](NC(=O)N(C)CCN2CCOCC2)C(C)C)cc1
InChIInChI=1S/C46H75N9O9/c1-35(2)41(48-44(58)51(5)19-21-53-23-27-62-28-24-53)42(56)50-55(33-38-14-17-40(18-15-38)64-32-31-61-7)34-39(16-13-37-11-9-8-10-12-37)47-43(57)46(60,36(3)4)49-45(59)52(6)20-22-54-25-29-63-30-26-54/h8-12,14-15,17-18,35-36,39,41,60H,13,16,19-34H2,1-7H3,(H,47,57)(H,48,58)(H,49,59)(H,50,56)/t39-,41-,46+/m0/s1
InChIKeyJBCIEPHUZIETDV-JLQKVOGBSA-N
XLogP1.98
TPSA189.75 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.16
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide?
The IUPAC name of (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide (CID 91054414) is (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide.
What is the SMILES notation for (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide?
The canonical SMILES for (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide is COCCOc1ccc(CN(C[C@H](CCc2ccccc2)NC(=O)[C@@](O)(NC(=O)N(C)CCN2CCOCC2)C(C)C)NC(=O)[C@@H](NC(=O)N(C)CCN2CCOCC2)C(C)C)cc1.
What is the InChIKey of (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide?
The InChIKey is JBCIEPHUZIETDV-JLQKVOGBSA-N. The full InChI is InChI=1S/C46H75N9O9/c1-35(2)41(48-44(58)51(5)19-21-53-23-27-62-28-24-53)42(56)50-55(33-38-14-17-40(18-15-38)64-32-31-61-7)34-39(16-13-37-11-9-8-10-12-37)47-43(57)46(60,36(3)4)49-45(59)52(6)20-22-54-25-29-63-30-26-54/h8-12,14-15,17-18,35-36,39,41,60H,13,16,19-34H2,1-7H3,(H,47,57)(H,48,58)(H,49,59)(H,50,56)/t39-,41-,46+/m0/s1.
What are the key properties of (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide?
(2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide has a molecular weight of 898.16 g/mol, XLogP of 1.98, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N-[(2S)-1-[[4-(2-methoxyethoxy)phenyl]methyl-[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]amino]-4-phenylbutan-2-yl]-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide is sourced from PubChem (CID 91054414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).