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

C50H75N9O8 — CID 91386855

IUPAC(2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)N(C)CCN1CCOCC1)C(=O)NN(Cc1ccc(OCc2ccccc2)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)N(C)CCN1CCOCC1)C(C)C
InChIInChI=1S/C50H75N9O8/c1-38(2)45(52-48(62)55(5)23-25-57-27-31-65-32-28-57)46(60)54-59(35-41-18-21-44(22-19-41)67-37-42-15-11-8-12-16-42)36-43(20-17-40-13-9-7-10-14-40)51-47(61)50(64,39(3)4)53-49(63)56(6)24-26-58-29-33-66-34-30-58/h7-16,18-19,21-22,38-39,43,45,64H,17,20,23-37H2,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,60)/t43-,45-,50+/m0/s1
InChIKeyIUVSLKTYOXNCIX-IYTWFXLYSA-N
MW930.20 g/mol
LogP3.53
Rot. Bonds24

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

(2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide (PubChem CID 91386855) has the molecular formula C50H75N9O8 and a molecular weight of 930.20 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide
PubChem CID91386855
Molecular FormulaC50H75N9O8
Molecular Weight930.20 g/mol
Exact Mass929.57
IUPAC Name(2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)N(C)CCN1CCOCC1)C(=O)NN(Cc1ccc(OCc2ccccc2)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)N(C)CCN1CCOCC1)C(C)C
InChIInChI=1S/C50H75N9O8/c1-38(2)45(52-48(62)55(5)23-25-57-27-31-65-32-28-57)46(60)54-59(35-41-18-21-44(22-19-41)67-37-42-15-11-8-12-16-42)36-43(20-17-40-13-9-7-10-14-40)51-47(61)50(64,39(3)4)53-49(63)56(6)24-26-58-29-33-66-34-30-58/h7-16,18-19,21-22,38-39,43,45,64H,17,20,23-37H2,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,60)/t43-,45-,50+/m0/s1
InChIKeyIUVSLKTYOXNCIX-IYTWFXLYSA-N
XLogP3.53
TPSA180.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.20
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide?
The IUPAC name of (2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide (CID 91386855) is (2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide.
What is the SMILES notation for (2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide?
The canonical SMILES for (2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide is CC(C)[C@H](NC(=O)N(C)CCN1CCOCC1)C(=O)NN(Cc1ccc(OCc2ccccc2)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)N(C)CCN1CCOCC1)C(C)C.
What is the InChIKey of (2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide?
The InChIKey is IUVSLKTYOXNCIX-IYTWFXLYSA-N. The full InChI is InChI=1S/C50H75N9O8/c1-38(2)45(52-48(62)55(5)23-25-57-27-31-65-32-28-57)46(60)54-59(35-41-18-21-44(22-19-41)67-37-42-15-11-8-12-16-42)36-43(20-17-40-13-9-7-10-14-40)51-47(61)50(64,39(3)4)53-49(63)56(6)24-26-58-29-33-66-34-30-58/h7-16,18-19,21-22,38-39,43,45,64H,17,20,23-37H2,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,60)/t43-,45-,50+/m0/s1.
What are the key properties of (2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide?
(2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide has a molecular weight of 930.20 g/mol, XLogP of 3.53, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-methyl-N-[(2S)-1-[[[(2S)-3-methyl-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanoyl]amino]-[(4-phenylmethoxyphenyl)methyl]amino]-4-phenylbutan-2-yl]-2-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]butanamide is sourced from PubChem (CID 91386855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).