(2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide

C60H73N9O9 — CID 145021387

IUPAC(2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
SMILESCc1cc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cc(-c3cccc(CCC(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc4cccc5ccccc45)c3)cc3ccccc23)no1
InChIInChI=1S/C60H73N9O9/c1-36(26-52(71)61-34-43-21-15-19-40-17-10-12-22-46(40)43)63-56(75)48(32-54(73)67-59(4,5)6)65-51(70)25-24-39-16-14-20-41(29-39)44-30-42-18-11-13-23-47(42)45(31-44)35-62-53(72)27-37(2)64-57(76)49(33-55(74)68-60(7,8)9)66-58(77)50-28-38(3)78-69-50/h10-23,28-31,36-37,48-49H,24-27,32-35H2,1-9H3,(H,61,71)(H,62,72)(H,63,75)(H,64,76)(H,65,70)(H,66,77)(H,67,73)(H,68,74)/t36-,37-,48-,49-/m0/s1
InChIKeySBTDFTPEDWJIAX-GHBMFQQJSA-N
MW1064.30 g/mol
LogP6.50
Rot. Bonds23

About (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide

(2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide (PubChem CID 145021387) has the molecular formula C60H73N9O9 and a molecular weight of 1064.30 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
PubChem CID145021387
Molecular FormulaC60H73N9O9
Molecular Weight1064.30 g/mol
Exact Mass1063.55
IUPAC Name(2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
SMILESCc1cc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cc(-c3cccc(CCC(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc4cccc5ccccc45)c3)cc3ccccc23)no1
InChIInChI=1S/C60H73N9O9/c1-36(26-52(71)61-34-43-21-15-19-40-17-10-12-22-46(40)43)63-56(75)48(32-54(73)67-59(4,5)6)65-51(70)25-24-39-16-14-20-41(29-39)44-30-42-18-11-13-23-47(42)45(31-44)35-62-53(72)27-37(2)64-57(76)49(33-55(74)68-60(7,8)9)66-58(77)50-28-38(3)78-69-50/h10-23,28-31,36-37,48-49H,24-27,32-35H2,1-9H3,(H,61,71)(H,62,72)(H,63,75)(H,64,76)(H,65,70)(H,66,77)(H,67,73)(H,68,74)/t36-,37-,48-,49-/m0/s1
InChIKeySBTDFTPEDWJIAX-GHBMFQQJSA-N
XLogP6.50
TPSA258.83 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.30
LogP ≤ 56.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide with MolForge

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Related Compounds

(2S)-N'-tert-butyl-N-[1-methoxy-2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanediamide
CID 144886311
(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 158391459
[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
CID 118879057
(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 118899165
N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 129048005
(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 118234296
(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 162648106
(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-N-[(2S)-1-[(4-methylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-propylbutanediamide
CID 90665975
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 91824176
N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite
CID 145021360
(2S)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]-2-(2-oxo-4-phenylbutyl)butanediamide
CID 148661033
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
CID 158584949

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide (CID 145021387) is (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide is Cc1cc(C(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cc(-c3cccc(CCC(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc4cccc5ccccc45)c3)cc3ccccc23)no1.
What is the InChIKey of (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
The InChIKey is SBTDFTPEDWJIAX-GHBMFQQJSA-N. The full InChI is InChI=1S/C60H73N9O9/c1-36(26-52(71)61-34-43-21-15-19-40-17-10-12-22-46(40)43)63-56(75)48(32-54(73)67-59(4,5)6)65-51(70)25-24-39-16-14-20-41(29-39)44-30-42-18-11-13-23-47(42)45(31-44)35-62-53(72)27-37(2)64-57(76)49(33-55(74)68-60(7,8)9)66-58(77)50-28-38(3)78-69-50/h10-23,28-31,36-37,48-49H,24-27,32-35H2,1-9H3,(H,61,71)(H,62,72)(H,63,75)(H,64,76)(H,65,70)(H,66,77)(H,67,73)(H,68,74)/t36-,37-,48-,49-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide?
(2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide has a molecular weight of 1064.30 g/mol, XLogP of 6.50, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 145021387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).