2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate

C40H51N5O7 — CID 70428771

IUPAC2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate
SMILESCC(C)COC(=O)CC[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C40H51N5O7/c1-26(2)19-33(36(46)17-18-37(47)51-23-27(3)4)43-39(49)35(21-31-22-41-25-42-31)44-38(48)34(45-40(50)52-24-28-11-6-5-7-12-28)20-30-15-10-14-29-13-8-9-16-32(29)30/h5-16,22,25-27,33-36,46H,17-21,23-24H2,1-4H3,(H,41,42)(H,43,49)(H,44,48)(H,45,50)/t33-,34+,35?,36-/m0/s1
InChIKeyFVGJFSHDNJYVLW-ADYMWVAKSA-N
MW713.88 g/mol
LogP5.00
Rot. Bonds19

About 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate

2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate (PubChem CID 70428771) has the molecular formula C40H51N5O7 and a molecular weight of 713.88 g/mol. Its IUPAC name is 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate.

Molecular Properties

Compound Name2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate
PubChem CID70428771
Molecular FormulaC40H51N5O7
Molecular Weight713.88 g/mol
Exact Mass713.38
IUPAC Name2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate
SMILESCC(C)COC(=O)CC[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C40H51N5O7/c1-26(2)19-33(36(46)17-18-37(47)51-23-27(3)4)43-39(49)35(21-31-22-41-25-42-31)44-38(48)34(45-40(50)52-24-28-11-6-5-7-12-28)20-30-15-10-14-29-13-8-9-16-32(29)30/h5-16,22,25-27,33-36,46H,17-21,23-24H2,1-4H3,(H,41,42)(H,43,49)(H,44,48)(H,45,50)/t33-,34+,35?,36-/m0/s1
InChIKeyFVGJFSHDNJYVLW-ADYMWVAKSA-N
XLogP5.00
TPSA171.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.88
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate with MolForge

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Related Compounds

benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428048
ethyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428096
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 13420936
benzyl N-[(2S)-1-[[(2S)-1-[[1-(ethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428849
ethyl (4S)-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 54212380
benzyl N-[(2S)-1-[[(2S)-1-[[1-(butan-2-ylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428170
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429310
benzyl N-[(2S)-1-[[(2R)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429547
benzyl N-[(2R)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 173420964
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(1,3-dihydroxyoctadec-4-en-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 88657375
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429309

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate?
The IUPAC name of 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate (CID 70428771) is 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate.
What is the SMILES notation for 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate?
The canonical SMILES for 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate is CC(C)COC(=O)CC[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate?
The InChIKey is FVGJFSHDNJYVLW-ADYMWVAKSA-N. The full InChI is InChI=1S/C40H51N5O7/c1-26(2)19-33(36(46)17-18-37(47)51-23-27(3)4)43-39(49)35(21-31-22-41-25-42-31)44-38(48)34(45-40(50)52-24-28-11-6-5-7-12-28)20-30-15-10-14-29-13-8-9-16-32(29)30/h5-16,22,25-27,33-36,46H,17-21,23-24H2,1-4H3,(H,41,42)(H,43,49)(H,44,48)(H,45,50)/t33-,34+,35?,36-/m0/s1.
What are the key properties of 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate?
2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate has a molecular weight of 713.88 g/mol, XLogP of 5.00, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S,5S)-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-7-methyloctanoate is sourced from PubChem (CID 70428771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).