ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate

C27H51N3O7 — CID 71454449

IUPACethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
SMILESCCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C27H51N3O7/c1-11-17(6)22(24(33)28-19(14-16(4)5)20(31)15-21(32)36-13-3)29-25(34)23(18(7)12-2)30-26(35)37-27(8,9)10/h16-20,22-23,31H,11-15H2,1-10H3,(H,28,33)(H,29,34)(H,30,35)/t17-,18-,19-,20?,22-,23-/m0/s1
InChIKeyMIRAMMMXFXHKPC-SFVOSZBNSA-N
MW529.72 g/mol
LogP3.30
Rot. Bonds15

About ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate

ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate (PubChem CID 71454449) has the molecular formula C27H51N3O7 and a molecular weight of 529.72 g/mol. Its IUPAC name is ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
PubChem CID71454449
Molecular FormulaC27H51N3O7
Molecular Weight529.72 g/mol
Exact Mass529.37
IUPAC Nameethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
SMILESCCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C27H51N3O7/c1-11-17(6)22(24(33)28-19(14-16(4)5)20(31)15-21(32)36-13-3)29-25(34)23(18(7)12-2)30-26(35)37-27(8,9)10/h16-20,22-23,31H,11-15H2,1-10H3,(H,28,33)(H,29,34)(H,30,35)/t17-,18-,19-,20?,22-,23-/m0/s1
InChIKeyMIRAMMMXFXHKPC-SFVOSZBNSA-N
XLogP3.30
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

Pepstatin
CID 5478883
Acetylpepstatin
CID 5481345
3-Hydroxy-6-methyl-4-(3-methyl-2-(3-methyl-2-(3-methyl-butyrylamino)-butyrylamino)-butyrylamino)-heptanoic acid ethyl ester
CID 444340
cyclo[Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-aIle-Ser-aThr]
CID 11479333
pepstatin A(1-)
CID 24916841
Globomycin
CID 115071
ethyl (3S,4S)-8-amino-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]octanoate
CID 444339
4-Amino-3-hydroxy-8-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-octanoic acid ethyl ester
CID 44324999
H-DL-Iva-Val-Val-Sta-Ala-Sta-OH
CID 44381791
3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90663445
Pepsatin Pr
CID 118707673
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 10579445

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate?
The IUPAC name of ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate (CID 71454449) is ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate.
What is the SMILES notation for ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate?
The canonical SMILES for ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate is CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate?
The InChIKey is MIRAMMMXFXHKPC-SFVOSZBNSA-N. The full InChI is InChI=1S/C27H51N3O7/c1-11-17(6)22(24(33)28-19(14-16(4)5)20(31)15-21(32)36-13-3)29-25(34)23(18(7)12-2)30-26(35)37-27(8,9)10/h16-20,22-23,31H,11-15H2,1-10H3,(H,28,33)(H,29,34)(H,30,35)/t17-,18-,19-,20?,22-,23-/m0/s1.
What are the key properties of ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate?
ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate has a molecular weight of 529.72 g/mol, XLogP of 3.30, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate is sourced from PubChem (CID 71454449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).