(2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide

C54H56N6O4 — CID 11847479

IUPAC(2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide
SMILESCC(=O)N[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN
InChIInChI=1S/C54H56N6O4/c1-39(61)57-50(33-47-35-59(38-56-47)54(44-21-8-3-9-22-44,45-23-10-4-11-24-45)46-25-12-5-13-26-46)52(62)58-51(32-40-17-6-2-7-18-40)53(63)60-36-49(34-48(60)27-16-30-55)64-37-41-28-29-42-19-14-15-20-43(42)31-41/h2-15,17-26,28-29,31,35,38,48-51H,16,27,30,32-34,36-37,55H2,1H3,(H,57,61)(H,58,62)/t48-,49+,50+,51+/m0/s1
InChIKeySCXVETKCTCDSDX-RTLRJJBUSA-N
MW853.08 g/mol
LogP7.58
Rot. Bonds18

About (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide

(2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide (PubChem CID 11847479) has the molecular formula C54H56N6O4 and a molecular weight of 853.08 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide
PubChem CID11847479
Molecular FormulaC54H56N6O4
Molecular Weight853.08 g/mol
Exact Mass852.44
IUPAC Name(2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide
SMILESCC(=O)N[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN
InChIInChI=1S/C54H56N6O4/c1-39(61)57-50(33-47-35-59(38-56-47)54(44-21-8-3-9-22-44,45-23-10-4-11-24-45)46-25-12-5-13-26-46)52(62)58-51(32-40-17-6-2-7-18-40)53(63)60-36-49(34-48(60)27-16-30-55)64-37-41-28-29-42-19-14-15-20-43(42)31-41/h2-15,17-26,28-29,31,35,38,48-51H,16,27,30,32-34,36-37,55H2,1H3,(H,57,61)(H,58,62)/t48-,49+,50+,51+/m0/s1
InChIKeySCXVETKCTCDSDX-RTLRJJBUSA-N
XLogP7.58
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-[1-[2-(3-aminopropyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 22015674
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
2-[[2-(benzylamino)acetyl]amino]-N-methyl-3-(1-tritylimidazol-4-yl)propanamide
CID 67422629
(2R)-7-amino-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)heptanamide
CID 59081911
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11845448
methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 142630558
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 157020605
tert-butyl (3S)-3-[[(2R)-1-[(2R,4R)-2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11845106
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
6-amino-2-[[(2R)-2-[[2-[(2-naphthalen-2-ylacetyl)amino]-3-pyridin-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 167151332

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide?
The IUPAC name of (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide (CID 11847479) is (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide is CC(=O)N[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN.
What is the InChIKey of (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide?
The InChIKey is SCXVETKCTCDSDX-RTLRJJBUSA-N. The full InChI is InChI=1S/C54H56N6O4/c1-39(61)57-50(33-47-35-59(38-56-47)54(44-21-8-3-9-22-44,45-23-10-4-11-24-45)46-25-12-5-13-26-46)52(62)58-51(32-40-17-6-2-7-18-40)53(63)60-36-49(34-48(60)27-16-30-55)64-37-41-28-29-42-19-14-15-20-43(42)31-41/h2-15,17-26,28-29,31,35,38,48-51H,16,27,30,32-34,36-37,55H2,1H3,(H,57,61)(H,58,62)/t48-,49+,50+,51+/m0/s1.
What are the key properties of (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide?
(2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide has a molecular weight of 853.08 g/mol, XLogP of 7.58, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[(2R)-1-[(2S,4R)-2-(3-aminopropyl)-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(1-tritylimidazol-4-yl)propanamide is sourced from PubChem (CID 11847479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).